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ENAMINE-ZINC06848852

 MMsINC code: MMs01705117
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C21H26N2O3/c1-15(2)19(23-20(24)17-7-5-4-6-8-17)21(25)22-14-13-16-9-11-18(26-3)12-10-16/h4-12,15,19H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.31408  SlogP: 2.80847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485442  Sterimol/B1: 2.17709  Sterimol/B2: 3.34648  Sterimol/B3: 5.19584
  Sterimol/B4: 6.80907  Sterimol/L: 20.9606 
 
 Surface and Volume Properties
  Accessible surface: 659.334  Positive charged surface: 429.147  Negative charged surface: 230.187  Volume: 361.5
  Hydrophobic surface: 553.864  Hydrophilic surface: 105.47
 
 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.