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PUBCHEM-ZINC01849011

 MMsINC code: MMs02825031
Type: Neutral
Formula: C25H22N4O
SMILES:   O=C1N(CCc2[nH]c3cc(C)c(cc3n2)C)C(=Nc2c1cccc2)c1ccccc1
InChI:   InChI=1/C25H22N4O/c1-16-14-21-22(15-17(16)2)27-23(26-21)12-13-29-24(18-8-4-3-5-9-18)28-20-11-7-6-10-19(20)25(29)30/h3-11,14-15H,12-13H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.478 g/mol  logS: -6.88209  SlogP: 4.95651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433671  Sterimol/B1: 3.26201  Sterimol/B2: 3.27747  Sterimol/B3: 3.90024
  Sterimol/B4: 8.45539  Sterimol/L: 19.0469 
 
 Surface and Volume Properties
  Accessible surface: 684.357  Positive charged surface: 416.705  Negative charged surface: 267.652  Volume: 388.75
  Hydrophobic surface: 608.558  Hydrophilic surface: 75.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.