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COMGENEX-ZINC06689307

 MMsINC code: MMs01184417
Type: Neutral
Formula: C18H25N5O2
SMILES:   O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1[nH]ccn1)CC(C)C
InChI:   InChI=1/C18H25N5O2/c1-14(2)12-23(13-16-19-5-6-20-16)18(24)15-3-4-17(21-11-15)22-7-9-25-10-8-22/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -1.63172  SlogP: 2.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447459  Sterimol/B1: 2.17361  Sterimol/B2: 2.89947  Sterimol/B3: 3.79933
  Sterimol/B4: 9.25215  Sterimol/L: 16.0099 
 
 Surface and Volume Properties
  Accessible surface: 593.812  Positive charged surface: 454.511  Negative charged surface: 139.301  Volume: 337.625
  Hydrophobic surface: 441.497  Hydrophilic surface: 152.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.