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PHARMEK-ZINC01830126

 MMsINC code: MMs02622684
Type: Neutral
Formula: C32H30N4
SMILES:   n1(c2c(cc(cc2)\C=N/N2CCN(CC2)C2c3c(-c4c2cccc4)cccc3)c2c1cccc
2)CC
InChI:   InChI=1/C32H30N4/c1-2-36-30-14-8-7-11-26(30)29-21-23(15-16-31(29)36)22-33-35-19-17-34(18-20-35)32-27-12-5-3-9-24(27)25-10-4-6-13-28(25)32/h3-16,21-22,32H,2,17-20H2,1H3/b33-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.62 g/mol  logS: -7.97984  SlogP: 6.8978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539055  Sterimol/B1: 3.41849  Sterimol/B2: 4.41204  Sterimol/B3: 5.8791
  Sterimol/B4: 6.63053  Sterimol/L: 19.0728 
 
 Surface and Volume Properties
  Accessible surface: 728.659  Positive charged surface: 443.942  Negative charged surface: 270.521  Volume: 476
  Hydrophobic surface: 670.295  Hydrophilic surface: 58.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02622685
PHARMEK-ZINC01830126