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COMGENEX-ZINC04586272

 MMsINC code: MMs01149062
Type: Neutral
Formula: C22H36N4O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1)C(CCCC)CC
InChI:   InChI=1/C22H36N4O/c1-5-7-8-18(6-2)22(27)26-14-11-20-19(15-26)21(24-17(4)23-20)25-12-9-16(3)10-13-25/h16,18H,5-15H2,1-4H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=79.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.557 g/mol  logS: -4.63678  SlogP: 4.38879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860459  Sterimol/B1: 2.49255  Sterimol/B2: 4.89825  Sterimol/B3: 6.13955
  Sterimol/B4: 7.56655  Sterimol/L: 18.0433 
 
 Surface and Volume Properties
  Accessible surface: 695.108  Positive charged surface: 538.299  Negative charged surface: 156.809  Volume: 395.625
  Hydrophobic surface: 574.944  Hydrophilic surface: 120.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.