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CHEMDIV-ZINC06803736

 MMsINC code: MMs01030891
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1cc(ccc1)Cn1c2c(cccc2)c(CNC2CCCC(C)C2C)c1C(O)=O
InChI:   InChI=1/C25H29ClN2O2/c1-16-7-5-11-22(17(16)2)27-14-21-20-10-3-4-12-23(20)28(24(21)25(29)30)15-18-8-6-9-19(26)13-18/h3-4,6,8-10,12-13,16-17,22,27H,5,7,11,14-15H2,1-2H3,(H,29,30)/t16-,17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.12193  SlogP: 6.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604442  Sterimol/B1: 2.42386  Sterimol/B2: 4.85724  Sterimol/B3: 5.51401
  Sterimol/B4: 5.91636  Sterimol/L: 18.1278 
 
 Surface and Volume Properties
  Accessible surface: 681.604  Positive charged surface: 400.067  Negative charged surface: 275.289  Volume: 414.25
  Hydrophobic surface: 559.193  Hydrophilic surface: 122.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.