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ENAMINE-ZINC02420016

 MMsINC code: MMs01250856
Type: Neutral
Formula: C25H23N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NCc1ccccc1)C
InChI:   InChI=1/C25H23N5O2/c1-28-22-21(23(31)29(2)25(28)32)30(24(27-22)26-15-17-9-4-3-5-10-17)16-19-13-8-12-18-11-6-7-14-20(18)19/h3-14H,15-16H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.492 g/mol  logS: -6.50021  SlogP: 4.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155769  Sterimol/B1: 2.1205  Sterimol/B2: 4.19134  Sterimol/B3: 4.77825
  Sterimol/B4: 13.0383  Sterimol/L: 16.8675 
 
 Surface and Volume Properties
  Accessible surface: 711.308  Positive charged surface: 462.14  Negative charged surface: 239.026  Volume: 409.75
  Hydrophobic surface: 615.513  Hydrophilic surface: 95.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.