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ENAMINE-ZINC03260199

 MMsINC code: MMs01336280
Type: Neutral
Formula: C27H29N3O3
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCC(C)C)c1ccccc1NC(=O)c1ccccc1
InChI:   InChI=1/C27H29N3O3/c1-19(2)18-28-27(33)24(17-20-11-5-3-6-12-20)30-26(32)22-15-9-10-16-23(22)29-25(31)21-13-7-4-8-14-21/h3-16,19,24H,17-18H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.547 g/mol  logS: -6.23369  SlogP: 4.05217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754074  Sterimol/B1: 2.70599  Sterimol/B2: 5.43221  Sterimol/B3: 5.61542
  Sterimol/B4: 7.62999  Sterimol/L: 18.9877 
 
 Surface and Volume Properties
  Accessible surface: 719.753  Positive charged surface: 446.046  Negative charged surface: 273.708  Volume: 443.875
  Hydrophobic surface: 599.5  Hydrophilic surface: 120.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.