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NCID-ZINC01555745

 MMsINC code: MMs02219370
Type: Neutral
Formula: C21H31Cl2N7+2
SMILES:   Clc1cc2[nH]c([nH+]c2cc1Cl)Nc1nc(cc(n1)NC(CCC[NH+](CC)CC)C)C
InChI:   InChI=1/C21H29Cl2N7/c1-5-30(6-2)9-7-8-13(3)24-19-10-14(4)25-20(28-19)29-21-26-17-11-15(22)16(23)12-18(17)27-21/h10-13H,5-9H2,1-4H3,(H3,24,25,26,27,28,29)/p+2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.434 g/mol  logS: -6.65521  SlogP: 3.63612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529988  Sterimol/B1: 2.53418  Sterimol/B2: 5.22625  Sterimol/B3: 5.74871
  Sterimol/B4: 5.89837  Sterimol/L: 22.2307 
 
 Surface and Volume Properties
  Accessible surface: 787.193  Positive charged surface: 514.496  Negative charged surface: 272.696  Volume: 435.75
  Hydrophobic surface: 571.787  Hydrophilic surface: 215.406
 
 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


MMs02219372
NCID-ZINC01555745


MMs02219371
NCID-ZINC01555745