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ENAMINE-ZINC03365553

 MMsINC code: MMs01398313
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C25H28N2O3/c1-17(11-12-18-7-3-2-4-8-18)26-24(28)16-30-25(29)19-13-14-23-21(15-19)20-9-5-6-10-22(20)27-23/h2-4,7-8,13-15,17,27H,5-6,9-12,16H2,1H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.67624  SlogP: 4.34091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284446  Sterimol/B1: 2.16544  Sterimol/B2: 2.4677  Sterimol/B3: 5.1423
  Sterimol/B4: 7.91467  Sterimol/L: 23.555 
 
 Surface and Volume Properties
  Accessible surface: 742.287  Positive charged surface: 495.074  Negative charged surface: 242.658  Volume: 407
  Hydrophobic surface: 615.907  Hydrophilic surface: 126.38
 
 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.