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CHEMDIV-ZINC06913605

 MMsINC code: MMs01060170
Type: Ionized
Formula: C24H29ClN3O+
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCC[NH+]2CCCC2)c(C)c1C
InChI:   InChI=1/C24H28ClN3O/c1-17-18(2)28(16-19-5-8-21(25)9-6-19)23-10-7-20(15-22(17)23)24(29)26-11-14-27-12-3-4-13-27/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.969 g/mol  logS: -5.11685  SlogP: 3.63474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373647  Sterimol/B1: 2.3189  Sterimol/B2: 3.05789  Sterimol/B3: 4.80782
  Sterimol/B4: 9.11622  Sterimol/L: 21.0749 
 
 Surface and Volume Properties
  Accessible surface: 719.215  Positive charged surface: 464.314  Negative charged surface: 250.032  Volume: 416.125
  Hydrophobic surface: 636.997  Hydrophilic surface: 82.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01060169
CHEMDIV-ZINC06913605