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COMGENEX-ZINC04873054

 MMsINC code: MMs01164255
Type: Neutral
Formula: C21H37N3O2
SMILES:   O=C(N(C(CC)C)CC(=O)N(Cc1n(ccc1)C)CCCC)C(C)(C)C
InChI:   InChI=1/C21H37N3O2/c1-8-10-14-23(15-18-12-11-13-22(18)7)19(25)16-24(17(3)9-2)20(26)21(4,5)6/h11-13,17H,8-10,14-16H2,1-7H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=125.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.546 g/mol  logS: -2.49481  SlogP: 4.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176872  Sterimol/B1: 2.22809  Sterimol/B2: 4.32424  Sterimol/B3: 5.42613
  Sterimol/B4: 11.4216  Sterimol/L: 14.8681 
 
 Surface and Volume Properties
  Accessible surface: 650.004  Positive charged surface: 461.217  Negative charged surface: 188.788  Volume: 396.125
  Hydrophobic surface: 495.916  Hydrophilic surface: 154.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.