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NCID-ZINC01706642

 MMsINC code: MMs02335098
Type: Neutral
Formula: C19H28ClN7+2
SMILES:   Clc1cc2[nH]c([nH+]c2cc1)Nc1nc(cc(n1)NCC[NH+](CCCC)C)C
InChI:   InChI=1/C19H26ClN7/c1-4-5-9-27(3)10-8-21-17-11-13(2)22-18(25-17)26-19-23-15-7-6-14(20)12-16(15)24-19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H3,21,22,23,24,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.3689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.935 g/mol  logS: -5.57995  SlogP: 2.20412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171961  Sterimol/B1: 2.47789  Sterimol/B2: 3.97083  Sterimol/B3: 5.09173
  Sterimol/B4: 5.69599  Sterimol/L: 24.124 
 
 Surface and Volume Properties
  Accessible surface: 719.759  Positive charged surface: 511.325  Negative charged surface: 208.434  Volume: 382.5
  Hydrophobic surface: 521.148  Hydrophilic surface: 198.611
 
 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


MMs02335100
NCID-ZINC01706642


MMs02335099
NCID-ZINC01706642