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NCID-ZINC01719150

 MMsINC code: MMs02344348
Type: Neutral
Formula: C22H29ClN5+
SMILES:   Clc1ccccc1-c1nc2c(nc1)c(ncc2)NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C22H28ClN5/c1-4-28(5-2)14-8-9-16(3)26-22-21-19(12-13-24-22)27-20(15-25-21)17-10-6-7-11-18(17)23/h6-7,10-13,15-16H,4-5,8-9,14H2,1-3H3,(H,24,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.962 g/mol  logS: -3.9218  SlogP: 3.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624586  Sterimol/B1: 2.32056  Sterimol/B2: 3.66793  Sterimol/B3: 4.62753
  Sterimol/B4: 9.51252  Sterimol/L: 19.8548 
 
 Surface and Volume Properties
  Accessible surface: 732.974  Positive charged surface: 501.834  Negative charged surface: 228.195  Volume: 409
  Hydrophobic surface: 608.497  Hydrophilic surface: 124.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02344349
NCID-ZINC01719150