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CHEMDIV-ZINC06767467

 MMsINC code: MMs01017092
Type: Neutral
Formula: C21H28N6O
SMILES:   O=C(Nc1ccc(N2CCN(CC2)C)cc1)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C21H28N6O/c1-25-13-15-26(16-14-25)19-5-3-18(4-6-19)24-20(28)17-7-11-27(12-8-17)21-22-9-2-10-23-21/h2-6,9-10,17H,7-8,11-16H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -3.09632  SlogP: 2.0835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310775  Sterimol/B1: 3.26931  Sterimol/B2: 3.33678  Sterimol/B3: 4.1368
  Sterimol/B4: 4.6585  Sterimol/L: 23.1381 
 
 Surface and Volume Properties
  Accessible surface: 681.699  Positive charged surface: 560.276  Negative charged surface: 121.423  Volume: 380.625
  Hydrophobic surface: 601.386  Hydrophilic surface: 80.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01017093
CHEMDIV-ZINC06767467