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IBS-ZINC02285928

 MMsINC code: MMs01823896
Type: Neutral
Formula: C29H26N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C29H26N2O/c1-21-20-27(30-25-12-6-3-7-13-25)26-14-8-9-15-28(26)31(21)29(32)24-18-16-23(17-19-24)22-10-4-2-5-11-22/h2-19,21,27,30H,20H2,1H3/t21-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.54 g/mol  logS: -7.91744  SlogP: 7.0413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588118  Sterimol/B1: 2.03338  Sterimol/B2: 2.77375  Sterimol/B3: 4.27067
  Sterimol/B4: 9.36316  Sterimol/L: 19.4854 
 
 Surface and Volume Properties
  Accessible surface: 692.595  Positive charged surface: 391.642  Negative charged surface: 293.241  Volume: 421.375
  Hydrophobic surface: 639.923  Hydrophilic surface: 52.672
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.