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CHEMBRIDGE-ZINC03005716

 MMsINC code: MMs00751992
Type: Neutral
Formula: C23H27NO3
SMILES:   OC1(c2c(N(CCCC)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H27NO3/c1-4-5-14-24-20-9-7-6-8-19(20)23(27,22(24)26)15-21(25)18-12-10-17(11-13-18)16(2)3/h6-13,16,27H,4-5,14-15H2,1-3H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -5.93057  SlogP: 4.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572484  Sterimol/B1: 2.14408  Sterimol/B2: 3.89205  Sterimol/B3: 4.12426
  Sterimol/B4: 9.25718  Sterimol/L: 19.2198 
 
 Surface and Volume Properties
  Accessible surface: 667.087  Positive charged surface: 430.733  Negative charged surface: 236.353  Volume: 373.125
  Hydrophobic surface: 533.245  Hydrophilic surface: 133.842
 
 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.