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ENAMINE-ZINC06053164

 MMsINC code: MMs01652124
Type: Neutral
Formula: C18H29N3O2
SMILES:   O=C(NCC(=O)N1CCN(CC1)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H29N3O2/c1-20-2-4-21(5-3-20)16(22)12-19-17(23)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-15H,2-12H2,1H3,(H,19,23)/t13-,14+,15-,18-

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Potential Energy
Epot(MMFF94)=76.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.449 g/mol  logS: -3.27429  SlogP: 1.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623893  Sterimol/B1: 3.07307  Sterimol/B2: 3.56766  Sterimol/B3: 4.39288
  Sterimol/B4: 4.46917  Sterimol/L: 17.4251 
 
 Surface and Volume Properties
  Accessible surface: 568.988  Positive charged surface: 482.979  Negative charged surface: 86.0087  Volume: 319.375
  Hydrophobic surface: 504.286  Hydrophilic surface: 64.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01652125
ENAMINE-ZINC06053164