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ENAMINE-ZINC04562711

 MMsINC code: MMs01547330
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC(=O)NC(C)c1ccc(cc1)CC(C)C)c1ccccc1C(=O)N
InChI:   InChI=1/C21H26N2O3/c1-14(2)12-16-8-10-17(11-9-16)15(3)23-20(24)13-26-19-7-5-4-6-18(19)21(22)25/h4-11,14-15H,12-13H2,1-3H3,(H2,22,25)(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -5.97464  SlogP: 3.33567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273529  Sterimol/B1: 3.24123  Sterimol/B2: 3.85607  Sterimol/B3: 4.12382
  Sterimol/B4: 5.7206  Sterimol/L: 20.2782 
 
 Surface and Volume Properties
  Accessible surface: 660.13  Positive charged surface: 428.769  Negative charged surface: 231.362  Volume: 356.375
  Hydrophobic surface: 469.389  Hydrophilic surface: 190.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.