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ANALYTICONDISCOVERY-ZINC03841855

 MMsINC code: MMs00028621
Type: Ionized
Formula: C29H29N4O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)Cc2cc3c(nc2)cccc3)=CC=C1c1ccc(NC(=
O)C)cc1
InChI:   InChI=1/C29H28N4O2/c1-19(34)31-25-8-6-22(7-9-25)26-10-11-28-24-13-21(17-33(28)29(26)35)16-32(18-24)15-20-12-23-4-2-3-5-27(23)30-14-20/h2-12,14,21,24H,13,15-18H2,1H3,(H,31,34)/p+1/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.577 g/mol  logS: -5.43229  SlogP: 3.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104664  Sterimol/B1: 3.39043  Sterimol/B2: 4.63352  Sterimol/B3: 5.13192
  Sterimol/B4: 7.32035  Sterimol/L: 17.5001 
 
 Surface and Volume Properties
  Accessible surface: 707.059  Positive charged surface: 479.093  Negative charged surface: 225.738  Volume: 457
  Hydrophobic surface: 591.28  Hydrophilic surface: 115.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00028620
ANALYTICONDISCOVERY-ZINC03841855