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ASINEX-ZINC04388936

 MMsINC code: MMs00332461
Type: Neutral
Formula: C21H35N3O2
SMILES:   O=C(NC1CC2N(C(C1)CCC2)C(=O)N1CCCCC1)C1CCCCC1
InChI:   InChI=1/C21H35N3O2/c25-20(16-8-3-1-4-9-16)22-17-14-18-10-7-11-19(15-17)24(18)21(26)23-12-5-2-6-13-23/h16-19H,1-15H2,(H,22,25)/t17-,18+,19-

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Potential Energy
Epot(MMFF94)=89.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.53 g/mol  logS: -3.48012  SlogP: 3.6743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870008  Sterimol/B1: 3.05379  Sterimol/B2: 3.63777  Sterimol/B3: 5.04627
  Sterimol/B4: 6.48324  Sterimol/L: 17.7301 
 
 Surface and Volume Properties
  Accessible surface: 633.434  Positive charged surface: 502.02  Negative charged surface: 131.414  Volume: 369.5
  Hydrophobic surface: 572.617  Hydrophilic surface: 60.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.