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NCID-ZINC01559796

 MMsINC code: MMs02222417
Type: Neutral
Formula: C25H31Cl2NO2
SMILES:   Clc1cc2c(c3c(cc(Cl)cc3)c(OC)c2C(O)CN(CCCC)CCCC)cc1
InChI:   InChI=1/C25H31Cl2NO2/c1-4-6-12-28(13-7-5-2)16-23(29)24-21-14-17(26)8-10-19(21)20-11-9-18(27)15-22(20)25(24)30-3/h8-11,14-15,23,29H,4-7,12-13,16H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.434 g/mol  logS: -8.41691  SlogP: 7.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773209  Sterimol/B1: 2.67005  Sterimol/B2: 2.97114  Sterimol/B3: 4.93803
  Sterimol/B4: 9.32565  Sterimol/L: 17.8703 
 
 Surface and Volume Properties
  Accessible surface: 707.635  Positive charged surface: 413.397  Negative charged surface: 272.066  Volume: 434.25
  Hydrophobic surface: 640.194  Hydrophilic surface: 67.441
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02222418
NCID-ZINC01559796