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NIH-ZINC04035810

 MMsINC code: MMs02527957
Type: Neutral
Formula: C26H25ClN6O
SMILES:   Clc1cc(N(C(=O)c2c3c(cccc3)c(nc2)N2CCN(CC2)c2ncccn2)CC)ccc1
InChI:   InChI=1/C26H25ClN6O/c1-2-33(20-8-5-7-19(27)17-20)25(34)23-18-30-24(22-10-4-3-9-21(22)23)31-13-15-32(16-14-31)26-28-11-6-12-29-26/h3-12,17-18H,2,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.98 g/mol  logS: -6.54398  SlogP: 4.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368152  Sterimol/B1: 2.35765  Sterimol/B2: 3.29221  Sterimol/B3: 3.87204
  Sterimol/B4: 9.39846  Sterimol/L: 22.1202 
 
 Surface and Volume Properties
  Accessible surface: 747.228  Positive charged surface: 485.179  Negative charged surface: 253.139  Volume: 442.25
  Hydrophobic surface: 665  Hydrophilic surface: 82.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.