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COMGENEX-ZINC06874104

 MMsINC code: MMs01220736
Type: Neutral
Formula: C20H30N4O2
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)NCCN(C)C)c2C)cc1
InChI:   InChI=1/C20H30N4O2/c1-14(2)13-18-19(20(25)21-11-12-23(4)5)15(3)24(22-18)16-7-9-17(26-6)10-8-16/h7-10,14H,11-13H2,1-6H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=98.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -3.49218  SlogP: 2.67919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528455  Sterimol/B1: 2.43205  Sterimol/B2: 3.23749  Sterimol/B3: 4.7036
  Sterimol/B4: 9.10297  Sterimol/L: 19.9443 
 
 Surface and Volume Properties
  Accessible surface: 681.146  Positive charged surface: 525.26  Negative charged surface: 155.886  Volume: 375.625
  Hydrophobic surface: 591.63  Hydrophilic surface: 89.516
 
 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


MMs01220737
COMGENEX-ZINC06874104