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CHEMDIV-ZINC06877402

 MMsINC code: MMs01052762
Type: Ionized
Formula: C23H29ClN3O+
SMILES:   Clc1cccc(NC(=O)N2CC(CCC2)C[NH+]2CCc3c(C2)cccc3)c1C
InChI:   InChI=1/C23H28ClN3O/c1-17-21(24)9-4-10-22(17)25-23(28)27-12-5-6-18(15-27)14-26-13-11-19-7-2-3-8-20(19)16-26/h2-4,7-10,18H,5-6,11-16H2,1H3,(H,25,28)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -4.67094  SlogP: 3.79989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562862  Sterimol/B1: 2.98744  Sterimol/B2: 4.30702  Sterimol/B3: 5.27223
  Sterimol/B4: 6.37462  Sterimol/L: 18.1772 
 
 Surface and Volume Properties
  Accessible surface: 684.068  Positive charged surface: 440.329  Negative charged surface: 243.738  Volume: 400.625
  Hydrophobic surface: 643.392  Hydrophilic surface: 40.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01052761
CHEMDIV-ZINC06877402