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CHEMDIV-ZINC06803735

 MMsINC code: MMs01030890
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0488 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: 0.0769542  Sterimol/B1: 2.88603  Sterimol/B2: 2.98062  Sterimol/B3: 4.93378
  Sterimol/B4: 8.5766  Sterimol/L: 18.4115 
 
 Surface and Volume Properties
  Accessible surface: 685.748  Positive charged surface: 397.359  Negative charged surface: 283.644  Volume: 413.75
  Hydrophobic surface: 563.752  Hydrophilic surface: 121.996
 
 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.