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ENAMINE-ZINC06566043

 MMsINC code: MMs01675093
Type: Neutral
Formula: C17H29N3O2
SMILES:   O=C1N(CN2C(CCCC2C)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C17H29N3O2/c1-12-7-9-17(10-8-12)15(21)20(16(22)18-17)11-19-13(2)5-4-6-14(19)3/h12-14H,4-11H2,1-3H3,(H,18,22)/t12-,13-,14-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.438 g/mol  logS: -3.03281  SlogP: 2.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103893  Sterimol/B1: 2.86161  Sterimol/B2: 4.138  Sterimol/B3: 4.6695
  Sterimol/B4: 4.72009  Sterimol/L: 15.4342 
 
 Surface and Volume Properties
  Accessible surface: 534.435  Positive charged surface: 392.371  Negative charged surface: 142.064  Volume: 312.375
  Hydrophobic surface: 403.811  Hydrophilic surface: 130.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.