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ENAMINE-ZINC03179484

 MMsINC code: MMs01297082
Type: Neutral
Formula: C24H21N5O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N\N=C\c1cccnc1)c1ccccc1
InChI:   InChI=1/C24H21N5O2/c30-23(18-8-2-1-3-9-18)28-22(13-19-16-26-21-11-5-4-10-20(19)21)24(31)29-27-15-17-7-6-12-25-14-17/h1-12,14-16,22,26H,13H2,(H,28,30)(H,29,31)/b27-15+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -4.57185  SlogP: 3.05427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385161  Sterimol/B1: 2.22283  Sterimol/B2: 3.39512  Sterimol/B3: 3.87479
  Sterimol/B4: 10.2655  Sterimol/L: 19.234 
 
 Surface and Volume Properties
  Accessible surface: 679.916  Positive charged surface: 429.255  Negative charged surface: 248.355  Volume: 393.5
  Hydrophobic surface: 529.557  Hydrophilic surface: 150.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.