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CHEMDIV-ZINC06805375

 MMsINC code: MMs01032605
Type: Neutral
Formula: C21H28N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCN(C)C2CCCCC2)-c2c1cccc2
InChI:   InChI=1/C21H28N4O2/c1-24(17-7-3-2-4-8-17)12-11-22-20(26)14-25-21-16(13-23-25)15-27-19-10-6-5-9-18(19)21/h5-6,9-10,13,17H,2-4,7-8,11-12,14-15H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=96.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.82449  SlogP: 3.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474946  Sterimol/B1: 2.2355  Sterimol/B2: 5.18789  Sterimol/B3: 5.46952
  Sterimol/B4: 5.64565  Sterimol/L: 18.9954 
 
 Surface and Volume Properties
  Accessible surface: 658.102  Positive charged surface: 502.805  Negative charged surface: 155.297  Volume: 368.5
  Hydrophobic surface: 570.468  Hydrophilic surface: 87.634
 
 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


MMs01032606
CHEMDIV-ZINC06805375