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NCID-ZINC05640801

 MMsINC code: MMs02481961
Type: Neutral
Formula: C28H25Cl2N3O2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ccccc1CC1N(CCc2c1cccc2)C
InChI:   InChI=1/C28H25Cl2N3O2/c1-17-25(27(32-35-17)26-21(29)11-7-12-22(26)30)28(34)31-23-13-6-4-9-19(23)16-24-20-10-5-3-8-18(20)14-15-33(24)2/h3-13,24H,14-16H2,1-2H3,(H,31,34)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.433 g/mol  logS: -8.06306  SlogP: 7.07626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325125  Sterimol/B1: 2.31595  Sterimol/B2: 5.89455  Sterimol/B3: 6.3013
  Sterimol/B4: 10.0785  Sterimol/L: 15.254 
 
 Surface and Volume Properties
  Accessible surface: 696.238  Positive charged surface: 352.253  Negative charged surface: 343.985  Volume: 460.5
  Hydrophobic surface: 667.056  Hydrophilic surface: 29.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02481962
NCID-ZINC05640801