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COMGENEX-ZINC06707500

MMsINC code: MMs01189602

Type: Neutral
Formula: C26H24N2O2
SMILES:   o1cccc1CN(Cc1ccccc1-c1ccccc1)C(=O)CCc1cccnc1
InChI:   InChI=1/C26H24N2O2/c29-26(15-14-21-8-6-16-27-18-21)28(20-24-12-7-17-30-24)19-23-11-4-5-13-25(23)22-9-2-1-3-10-22/h1-13,16-18H,14-15,19-20H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.4938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -5.82402  SlogP: 6.03597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952143  Sterimol/B1: 3.16753  Sterimol/B2: 5.22899  Sterimol/B3: 5.36102
  Sterimol/B4: 7.64536  Sterimol/L: 18.368 
 
 Surface and Volume Properties
  Accessible surface: 691.367  Positive charged surface: 401.999  Negative charged surface: 286.553  Volume: 403
  Hydrophobic surface: 637.251  Hydrophilic surface: 54.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.