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IBS-ZINC02250163

 MMsINC code: MMs01815128
Type: Neutral
Formula: C25H30N2O3
SMILES:   O1C(CN(CC1C)CC(=O)c1c2cc(OC)ccc2n(Cc2ccccc2)c1C)C
InChI:   InChI=1/C25H30N2O3/c1-17-13-26(14-18(2)30-17)16-24(28)25-19(3)27(15-20-8-6-5-7-9-20)23-11-10-21(29-4)12-22(23)25/h5-12,17-18H,13-16H2,1-4H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.84916  SlogP: 4.56492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829797  Sterimol/B1: 2.38664  Sterimol/B2: 2.89436  Sterimol/B3: 5.6916
  Sterimol/B4: 10.7844  Sterimol/L: 17.2817 
 
 Surface and Volume Properties
  Accessible surface: 702.289  Positive charged surface: 479.767  Negative charged surface: 216.987  Volume: 411
  Hydrophobic surface: 606.998  Hydrophilic surface: 95.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.