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CHEMDIV-ZINC03039019

 MMsINC code: MMs00906576
Type: Neutral
Formula: C25H33ClN2O2
SMILES:   Clc1ccc(cc1)C1N(CCC=2CCCCC=2)C(=O)CN(C1=O)C1CCCCCC1
InChI:   InChI=1/C25H33ClN2O2/c26-21-14-12-20(13-15-21)24-25(30)28(22-10-6-1-2-7-11-22)18-23(29)27(24)17-16-19-8-4-3-5-9-19/h8,12-15,22,24H,1-7,9-11,16-18H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.004 g/mol  logS: -6.32844  SlogP: 5.7607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757805  Sterimol/B1: 2.54622  Sterimol/B2: 5.09612  Sterimol/B3: 5.2674
  Sterimol/B4: 6.83803  Sterimol/L: 18.5565 
 
 Surface and Volume Properties
  Accessible surface: 692.341  Positive charged surface: 464.347  Negative charged surface: 227.993  Volume: 423.625
  Hydrophobic surface: 629.075  Hydrophilic surface: 63.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.