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COMGENEX-ZINC06773443

 MMsINC code: MMs01205357
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(=O)N3CCN(CC3)C(=O)C)c2CC)cc1
InChI:   InChI=1/C21H28N4O3/c1-5-18-20(21(27)24-13-11-23(12-14-24)15(3)26)19(6-2)25(22-18)16-7-9-17(28-4)10-8-16/h7-10H,5-6,11-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=119.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -2.88241  SlogP: 2.30994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160918  Sterimol/B1: 2.27151  Sterimol/B2: 2.71771  Sterimol/B3: 6.95921
  Sterimol/B4: 8.98934  Sterimol/L: 16.9236 
 
 Surface and Volume Properties
  Accessible surface: 654.401  Positive charged surface: 461.48  Negative charged surface: 192.921  Volume: 381.375
  Hydrophobic surface: 528.366  Hydrophilic surface: 126.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.