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CHEMDIV-ZINC03587668

 MMsINC code: MMs00911049
Type: Neutral
Formula: C20H27ClN2O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C20H27ClN2O2/c1-20(19(25)22-16-9-4-2-3-5-10-16)13-12-18(24)23(20)14-15-8-6-7-11-17(15)21/h6-8,11,16H,2-5,9-10,12-14H2,1H3,(H,22,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.901 g/mol  logS: -4.87798  SlogP: 4.3265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141502  Sterimol/B1: 3.16384  Sterimol/B2: 3.50239  Sterimol/B3: 5.58825
  Sterimol/B4: 5.88281  Sterimol/L: 16.475 
 
 Surface and Volume Properties
  Accessible surface: 584.457  Positive charged surface: 370.995  Negative charged surface: 213.461  Volume: 352.125
  Hydrophobic surface: 526.695  Hydrophilic surface: 57.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.