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IBS-ZINC02326526

 MMsINC code: MMs01833137
Type: Neutral
Formula: C23H27NO
SMILES:   O=C(NC(C)C)C1C2c3c(C(c4c2cccc4)C1CCC)cccc3
InChI:   InChI=1/C23H27NO/c1-4-9-19-20-15-10-5-7-12-17(15)21(18-13-8-6-11-16(18)20)22(19)23(25)24-14(2)3/h5-8,10-14,19-22H,4,9H2,1-3H3,(H,24,25)/t19-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.475 g/mol  logS: -5.88755  SlogP: 4.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295605  Sterimol/B1: 2.36196  Sterimol/B2: 4.45025  Sterimol/B3: 6.0908
  Sterimol/B4: 8.93824  Sterimol/L: 13.9634 
 
 Surface and Volume Properties
  Accessible surface: 594.128  Positive charged surface: 386.883  Negative charged surface: 207.245  Volume: 349.75
  Hydrophobic surface: 506.645  Hydrophilic surface: 87.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.