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COMGENEX-ZINC04922944

 MMsINC code: MMs01169328
Type: Neutral
Formula: C23H29N5O2
SMILES:   O=C(N(CCC(=O)NC1CCN(CC1)Cc1ccccc1)C1CC1)c1nccnc1
InChI:   InChI=1/C23H29N5O2/c29-22(10-15-28(20-6-7-20)23(30)21-16-24-11-12-25-21)26-19-8-13-27(14-9-19)17-18-4-2-1-3-5-18/h1-5,11-12,16,19-20H,6-10,13-15,17H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -1.8867  SlogP: 2.5185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428003  Sterimol/B1: 3.49397  Sterimol/B2: 3.73092  Sterimol/B3: 3.99525
  Sterimol/B4: 7.20457  Sterimol/L: 19.0717 
 
 Surface and Volume Properties
  Accessible surface: 702.663  Positive charged surface: 520.56  Negative charged surface: 182.103  Volume: 407.125
  Hydrophobic surface: 580.607  Hydrophilic surface: 122.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs01169329
COMGENEX-ZINC04922944