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NCID-ZINC01659318

 MMsINC code: MMs02296962
Type: Ionized
Formula: C29H27N2O3+
SMILES:   O(C)c1ccc(cc1)C(=O)n1cc(c2c1cccc2)\C=C\1/C[NH+](CCC/1=O)Cc1c
cccc1
InChI:   InChI=1/C29H26N2O3/c1-34-25-13-11-22(12-14-25)29(33)31-20-23(26-9-5-6-10-27(26)31)17-24-19-30(16-15-28(24)32)18-21-7-3-2-4-8-21/h2-14,17,20H,15-16,18-19H2,1H3/p+1/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.546 g/mol  logS: -6.26686  SlogP: 4.0461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105178  Sterimol/B1: 3.266  Sterimol/B2: 5.35703  Sterimol/B3: 5.61771
  Sterimol/B4: 5.80697  Sterimol/L: 19.0102 
 
 Surface and Volume Properties
  Accessible surface: 739.164  Positive charged surface: 460.66  Negative charged surface: 272.755  Volume: 452.875
  Hydrophobic surface: 641.371  Hydrophilic surface: 97.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02296961
NCID-ZINC01659318