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COMGENEX-ZINC04514023

MMsINC code: MMs01143972

Type: Neutral
Formula: C23H26N2O
SMILES:   O=C(NCCc1ccccc1)c1n(Cc2ccc(cc2)C)c(cc1C)C
InChI:   InChI=1/C23H26N2O/c1-17-9-11-21(12-10-17)16-25-19(3)15-18(2)22(25)23(26)24-14-13-20-7-5-4-6-8-20/h4-12,15H,13-14,16H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -4.56621  SlogP: 4.70053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116284  Sterimol/B1: 2.26787  Sterimol/B2: 3.25524  Sterimol/B3: 5.0605
  Sterimol/B4: 11.1132  Sterimol/L: 16.4546 
 
 Surface and Volume Properties
  Accessible surface: 637.174  Positive charged surface: 377.108  Negative charged surface: 260.066  Volume: 366.75
  Hydrophobic surface: 589.08  Hydrophilic surface: 48.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.