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NCID-ZINC05125303

 MMsINC code: MMs02444414
Type: Neutral
Formula: C19H27Cl2N7+2
SMILES:   Clc1cc(NC(=[NH2+])Nc2nc(cc(n2)NCC2CC[NH+](C2)CC)C)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+2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-71.6087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.38 g/mol  logS: -5.45036  SlogP: 1.06752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016721  Sterimol/B1: 2.80637  Sterimol/B2: 3.36599  Sterimol/B3: 3.74006
  Sterimol/B4: 6.70969  Sterimol/L: 22.635 
 
 Surface and Volume Properties
  Accessible surface: 730.79  Positive charged surface: 468.645  Negative charged surface: 262.144  Volume: 399.125
  Hydrophobic surface: 536.878  Hydrophilic surface: 193.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02444415
NCID-ZINC05125303


MMs02444416
NCID-ZINC05125303