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CHEMDIV-ZINC02974854

 MMsINC code: MMs00900283
Type: Neutral
Formula: C25H24ClN5O
SMILES:   Clc1cc(-n2cc(c3c2ncnc3N2CCC(CC2)C(=O)N)-c2ccccc2)ccc1C
InChI:   InChI=1/C25H24ClN5O/c1-16-7-8-19(13-21(16)26)31-14-20(17-5-3-2-4-6-17)22-24(28-15-29-25(22)31)30-11-9-18(10-12-30)23(27)32/h2-8,13-15,18H,9-12H2,1H3,(H2,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.954 g/mol  logS: -7.6798  SlogP: 4.75102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617866  Sterimol/B1: 3.29693  Sterimol/B2: 4.13748  Sterimol/B3: 5.47851
  Sterimol/B4: 6.24851  Sterimol/L: 19.4826 
 
 Surface and Volume Properties
  Accessible surface: 686.39  Positive charged surface: 422.804  Negative charged surface: 260.097  Volume: 420
  Hydrophobic surface: 524.74  Hydrophilic surface: 161.65
 
 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.