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NCID-ZINC01555867

 MMsINC code: MMs02219477
Type: Neutral
Formula: C20H29Cl2N7+2
SMILES:   Clc1cc2[nH]c([nH+]c2cc1Cl)Nc1nc(cc(n1)NCC[NH+](C(C)C)C(C)C)C
InChI:   InChI=1/C20H27Cl2N7/c1-11(2)29(12(3)4)7-6-23-18-8-13(5)24-19(27-18)28-20-25-16-9-14(21)15(22)10-17(16)26-20/h8-12H,6-7H2,1-5H3,(H3,23,24,25,26,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.34089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.407 g/mol  logS: -6.57888  SlogP: 3.24442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028287  Sterimol/B1: 2.12106  Sterimol/B2: 3.12835  Sterimol/B3: 4.74401
  Sterimol/B4: 7.79193  Sterimol/L: 22.4207 
 
 Surface and Volume Properties
  Accessible surface: 741.43  Positive charged surface: 458.404  Negative charged surface: 283.025  Volume: 417.625
  Hydrophobic surface: 522.906  Hydrophilic surface: 218.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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


MMs02219479
NCID-ZINC01555867


MMs02219478
NCID-ZINC01555867