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CHEMDIV-ZINC06917921

 MMsINC code: MMs01062090
Type: Neutral
Formula: C20H29N5O
SMILES:   O=C(NCCN1CCN(CC1)C)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C20H29N5O/c1-4-16-17(5-2)23-19-14-15(6-7-18(19)22-16)20(26)21-8-9-25-12-10-24(3)11-13-25/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.486 g/mol  logS: -1.80515  SlogP: 1.73174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166858  Sterimol/B1: 2.3322  Sterimol/B2: 2.34717  Sterimol/B3: 3.7982
  Sterimol/B4: 6.34151  Sterimol/L: 21.6787 
 
 Surface and Volume Properties
  Accessible surface: 671.583  Positive charged surface: 517.583  Negative charged surface: 153.999  Volume: 365
  Hydrophobic surface: 549.483  Hydrophilic surface: 122.1
 
 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


MMs01062091
CHEMDIV-ZINC06917921