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ENAMINE-ZINC04513353

 MMsINC code: MMs01544360
Type: Neutral
Formula: C22H31N3O3
SMILES:   O=C1N(CC(=O)N(Cc2ccccc2)C(C)C)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C22H31N3O3/c1-4-17-10-12-22(13-11-17)20(27)25(21(28)23-22)15-19(26)24(16(2)3)14-18-8-6-5-7-9-18/h5-9,16-17H,4,10-15H2,1-3H3,(H,23,28)/t17-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -5.02497  SlogP: 3.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105516  Sterimol/B1: 2.82565  Sterimol/B2: 4.96417  Sterimol/B3: 5.33208
  Sterimol/B4: 7.13658  Sterimol/L: 15.6226 
 
 Surface and Volume Properties
  Accessible surface: 649.962  Positive charged surface: 441.073  Negative charged surface: 208.889  Volume: 386.5
  Hydrophobic surface: 492  Hydrophilic surface: 157.962
 
 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: no related molecules available.