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CHEMBRIDGE-ZINC01050384

 MMsINC code: MMs00653026
Type: Neutral
Formula: C25H23NO3
SMILES:   OC1(c2c(N(CCC)C1=O)cccc2)CC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H23NO3/c1-2-16-26-22-11-7-6-10-21(22)25(29,24(26)28)17-23(27)20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-15,29H,2,16-17H2,1H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=115.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -6.33737  SlogP: 4.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812039  Sterimol/B1: 2.19965  Sterimol/B2: 2.68763  Sterimol/B3: 5.91
  Sterimol/B4: 9.58639  Sterimol/L: 18.457 
 
 Surface and Volume Properties
  Accessible surface: 668.957  Positive charged surface: 370.091  Negative charged surface: 288.63  Volume: 382.25
  Hydrophobic surface: 575.199  Hydrophilic surface: 93.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.