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COMGENEX-ZINC06832899

 MMsINC code: MMs01212198
Type: Tautomer
Formula: C17H31N3O3
SMILES:   O1CC(N(C(=O)CC)C12CC(CCC2)C)C(=O)NCCN(C)C
InChI:   InChI=1/C17H31N3O3/c1-5-15(21)20-14(16(22)18-9-10-19(3)4)12-23-17(20)8-6-7-13(2)11-17/h13-14H,5-12H2,1-4H3,(H,18,22)/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -2.27051  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127379  Sterimol/B1: 2.33064  Sterimol/B2: 3.41475  Sterimol/B3: 5.31782
  Sterimol/B4: 9.40591  Sterimol/L: 15.7771 
 
 Surface and Volume Properties
  Accessible surface: 608.053  Positive charged surface: 508.097  Negative charged surface: 99.9565  Volume: 337.875
  Hydrophobic surface: 516.759  Hydrophilic surface: 91.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01212197
COMGENEX-ZINC06832899