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PUBCHEM-ZINC04678363

MMsINC code: MMs03153753

Type: Neutral
Formula: C25H21N3
SMILES:   n1c2n(C=C(N2C)c2ccc(cc2)C)cc1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H21N3/c1-18-8-10-22(11-9-18)24-17-28-16-23(26-25(28)27(24)2)21-14-12-20(13-15-21)19-6-4-3-5-7-19/h3-17H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.464 g/mol  logS: -7.9626  SlogP: 5.93092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00825987  Sterimol/B1: 2.85487  Sterimol/B2: 2.86194  Sterimol/B3: 3.53475
  Sterimol/B4: 4.60048  Sterimol/L: 22.9813 
 
 Surface and Volume Properties
  Accessible surface: 664.841  Positive charged surface: 379.355  Negative charged surface: 275.304  Volume: 378.125
  Hydrophobic surface: 624.864  Hydrophilic surface: 39.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.