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ENAMINE-ZINC05688253

 MMsINC code: MMs01633081
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(C)c1ccc(cc1)CC(=O)NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H29N3O2/c1-30(2)21-12-10-20(11-13-21)24(25-18-28-26-7-5-4-6-23(25)26)17-29-27(31)16-19-8-14-22(32-3)15-9-19/h4-15,18,24,28H,16-17H2,1-3H3,(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.332  SlogP: 4.73327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847997  Sterimol/B1: 2.70814  Sterimol/B2: 2.86768  Sterimol/B3: 5.42968
  Sterimol/B4: 11.5657  Sterimol/L: 20.1969 
 
 Surface and Volume Properties
  Accessible surface: 770.587  Positive charged surface: 536.535  Negative charged surface: 230.911  Volume: 436.125
  Hydrophobic surface: 687.955  Hydrophilic surface: 82.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.