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PUBCHEM-ZINC06382037

 MMsINC code: MMs03696633
Type: Neutral
Formula: C21H28ClN7
SMILES:   Clc1ccc(cc1)-c1nc2nc(nc(NC(CCCN(CC)CC)C)c2nc1)N
InChI:   InChI=1/C21H28ClN7/c1-4-29(5-2)12-6-7-14(3)25-19-18-20(28-21(23)27-19)26-17(13-24-18)15-8-10-16(22)11-9-15/h8-11,13-14H,4-7,12H2,1-3H3,(H3,23,25,26,27,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.957 g/mol  logS: -5.66687  SlogP: 4.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109587  Sterimol/B1: 2.34448  Sterimol/B2: 3.30286  Sterimol/B3: 6.39421
  Sterimol/B4: 9.74733  Sterimol/L: 18.9829 
 
 Surface and Volume Properties
  Accessible surface: 752.528  Positive charged surface: 495.675  Negative charged surface: 250.934  Volume: 403.25
  Hydrophobic surface: 528.584  Hydrophilic surface: 223.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03696634
PUBCHEM-ZINC06382037