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PUBCHEM-ZINC03874814

 MMsINC code: MMs03082581
Type: Neutral
Formula: C20H27ClN6
SMILES:   Clc1cc(Nc2nc(nc3n(cnc23)C(C)C)NC(C(C)C)CC)ccc1
InChI:   InChI=1/C20H27ClN6/c1-6-16(12(2)3)24-20-25-18(23-15-9-7-8-14(21)10-15)17-19(26-20)27(11-22-17)13(4)5/h7-13,16H,6H2,1-5H3,(H2,23,24,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.931 g/mol  logS: -6.34417  SlogP: 5.7462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178479  Sterimol/B1: 2.42427  Sterimol/B2: 4.0261  Sterimol/B3: 7.28299
  Sterimol/B4: 8.51746  Sterimol/L: 15.084 
 
 Surface and Volume Properties
  Accessible surface: 662.865  Positive charged surface: 420.628  Negative charged surface: 242.237  Volume: 382.375
  Hydrophobic surface: 508.268  Hydrophilic surface: 154.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.