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NCID-ZINC04972977

 MMsINC code: MMs02421848
Type: Tautomer
Formula: C23H29Cl2NO3
SMILES:   ClCCN(C(C1C(=O)CC(CC1=O)c1ccc(O)cc1)C1CCC=CC1)CCCl
InChI:   InChI=1/C23H29Cl2NO3/c24-10-12-26(13-11-25)23(17-4-2-1-3-5-17)22-20(28)14-18(15-21(22)29)16-6-8-19(27)9-7-16/h1-2,6-9,17-18,22-23,27H,3-5,10-15H2/t17-,18-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=349.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.395 g/mol  logS: -3.70288  SlogP: 4.5285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112959  Sterimol/B1: 3.22417  Sterimol/B2: 5.88428  Sterimol/B3: 6.14719
  Sterimol/B4: 6.27395  Sterimol/L: 17.3069 
 
 Surface and Volume Properties
  Accessible surface: 650.875  Positive charged surface: 358.901  Negative charged surface: 291.974  Volume: 399.375
  Hydrophobic surface: 403.605  Hydrophilic surface: 247.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02421846
NCID-ZINC04972977