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ANALYTICONDISCOVERY-ZINC03841855

 MMsINC code: MMs00028620
Type: Neutral
Formula: C29H28N4O2
SMILES:   O=C1N2C(C3CC(CN(C3)Cc3cc4c(nc3)cccc4)C2)=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)/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.569 g/mol  logS: -5.45668  SlogP: 4.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122695  Sterimol/B1: 3.04222  Sterimol/B2: 5.447  Sterimol/B3: 5.53117
  Sterimol/B4: 8.03449  Sterimol/L: 16.9955 
 
 Surface and Volume Properties
  Accessible surface: 717.773  Positive charged surface: 484.007  Negative charged surface: 231.145  Volume: 450.25
  Hydrophobic surface: 615.145  Hydrophilic surface: 102.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00028621
ANALYTICONDISCOVERY-ZINC03841855