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IBS-ZINC02271973

 MMsINC code: MMs01820464
Type: Tautomer
Formula: C27H25N5
SMILES:   [nH]1c2c(ncnc2N2CCN(CC2)C(c2ccccc2)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C27H25N5/c1-3-9-20(10-4-1)26(21-11-5-2-6-12-21)31-15-17-32(18-16-31)27-25-24(28-19-29-27)22-13-7-8-14-23(22)30-25/h1-14,19,26,30H,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.532 g/mol  logS: -6.21432  SlogP: 5.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693101  Sterimol/B1: 3.18325  Sterimol/B2: 3.9437  Sterimol/B3: 4.50228
  Sterimol/B4: 8.92309  Sterimol/L: 18.6071 
 
 Surface and Volume Properties
  Accessible surface: 697.584  Positive charged surface: 446.472  Negative charged surface: 245.346  Volume: 416.5
  Hydrophobic surface: 609.81  Hydrophilic surface: 87.774
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01820463
IBS-ZINC02271973