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ENAMINE-ZINC03348111

 MMsINC code: MMs01387660
Type: Neutral
Formula: C27H27N3O3
SMILES:   O=C1N(CC(=O)c2cc(n(Cc3ccccc3)c2C)C)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C27H27N3O3/c1-18-15-22(19(2)29(18)16-20-9-4-3-5-10-20)24(31)17-30-25(32)27(28-26(30)33)14-8-12-21-11-6-7-13-23(21)27/h3-7,9-11,13,15H,8,12,14,16-17H2,1-2H3,(H,28,33)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.531 g/mol  logS: -5.53441  SlogP: 4.69741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779768  Sterimol/B1: 2.45346  Sterimol/B2: 4.29094  Sterimol/B3: 5.25444
  Sterimol/B4: 7.82334  Sterimol/L: 18.8268 
 
 Surface and Volume Properties
  Accessible surface: 717.262  Positive charged surface: 417.765  Negative charged surface: 299.497  Volume: 429.5
  Hydrophobic surface: 597.469  Hydrophilic surface: 119.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.