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COMGENEX-ZINC04489845

 MMsINC code: MMs01141362
Type: Neutral
Formula: C20H26N4O4
SMILES:   O1CCCC1CN(CC(=O)Nc1noc(c1)C)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C20H26N4O4/c1-13-6-7-16(9-14(13)2)21-20(26)24(11-17-5-4-8-27-17)12-19(25)22-18-10-15(3)28-23-18/h6-7,9-10,17H,4-5,8,11-12H2,1-3H3,(H,21,26)(H,22,23,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=88.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -4.23249  SlogP: 3.25146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122281  Sterimol/B1: 2.15284  Sterimol/B2: 3.32406  Sterimol/B3: 5.05408
  Sterimol/B4: 10.5789  Sterimol/L: 16.9528 
 
 Surface and Volume Properties
  Accessible surface: 684.95  Positive charged surface: 444.091  Negative charged surface: 240.86  Volume: 371.375
  Hydrophobic surface: 574.837  Hydrophilic surface: 110.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.