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PUBCHEM-ZINC05807722

 MMsINC code: MMs03393866
Type: Neutral
Formula: C19H25Cl2N7
SMILES:   Clc1cc(N\C(=N/c2nc(cc(n2)NCC2CCN(C2)CC)C)\N)ccc1Cl
InChI:   InChI=1/C19H25Cl2N7/c1-3-28-7-6-13(11-28)10-23-17-8-12(2)24-19(26-17)27-18(22)25-14-4-5-15(20)16(21)9-14/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H4,22,23,24,25,26,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.364 g/mol  logS: -5.49914  SlogP: 3.90382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311188  Sterimol/B1: 3.11944  Sterimol/B2: 4.14069  Sterimol/B3: 4.45137
  Sterimol/B4: 4.92031  Sterimol/L: 23.0615 
 
 Surface and Volume Properties
  Accessible surface: 718.097  Positive charged surface: 452.217  Negative charged surface: 265.88  Volume: 387.875
  Hydrophobic surface: 559.619  Hydrophilic surface: 158.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03393867
PUBCHEM-ZINC05807722