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NCID-ZINC05125303

 MMsINC code: MMs02444416
Type: Ionized
Formula: C19H26Cl2N7+
SMILES:   Clc1cc(NC(Nc2nc(cc(n2)NCC2CC[NH+](C2)CC)C)=N)cc(Cl)c1
InChI:   InChI=1/C19H25Cl2N7/c1-3-28-5-4-13(11-28)10-23-17-6-12(2)24-19(26-17)27-18(22)25-16-8-14(20)7-15(21)9-16/h6-9,13H,3-5,10-11H2,1-2H3,(H4,22,23,24,25,26,27)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.24074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.372 g/mol  logS: -5.47475  SlogP: 2.88719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280986  Sterimol/B1: 3.40841  Sterimol/B2: 5.24078  Sterimol/B3: 5.72548
  Sterimol/B4: 6.15428  Sterimol/L: 22.3464 
 
 Surface and Volume Properties
  Accessible surface: 741.46  Positive charged surface: 467.038  Negative charged surface: 274.422  Volume: 397
  Hydrophobic surface: 566.101  Hydrophilic surface: 175.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02444414
NCID-ZINC05125303