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CHEMBRIDGE-ZINC02173079

 MMsINC code: MMs00703423
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2CCN2C(=O)C3C(CCCC3)C2=O)cc1
InChI:   InChI=1/C25H26N2O3/c28-24-20-8-4-5-9-21(20)25(29)27(24)13-12-18-15-26-23-11-10-19(14-22(18)23)30-16-17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,20-21,26H,4-5,8-9,12-13,16H2/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.2266  SlogP: 4.73097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035319  Sterimol/B1: 2.49014  Sterimol/B2: 3.58833  Sterimol/B3: 3.65992
  Sterimol/B4: 10.8465  Sterimol/L: 18.4908 
 
 Surface and Volume Properties
  Accessible surface: 708.742  Positive charged surface: 445.125  Negative charged surface: 259.339  Volume: 393
  Hydrophobic surface: 586.474  Hydrophilic surface: 122.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.