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CHEMDIV-ZINC03625785

 MMsINC code: MMs00911855
Type: Neutral
Formula: C21H31ClN2O
SMILES:   Clc1ccc(cc1)C(N1CC(CC(C1)C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H31ClN2O/c1-15-12-16(2)14-24(13-15)20(17-8-10-18(22)11-9-17)21(25)23-19-6-4-3-5-7-19/h8-11,15-16,19-20H,3-7,12-14H2,1-2H3,(H,23,25)/t15-,16+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.945 g/mol  logS: -4.79202  SlogP: 4.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736109  Sterimol/B1: 3.22931  Sterimol/B2: 4.14189  Sterimol/B3: 5.99796
  Sterimol/B4: 8.43773  Sterimol/L: 16.0686 
 
 Surface and Volume Properties
  Accessible surface: 642.623  Positive charged surface: 433.708  Negative charged surface: 208.915  Volume: 371.875
  Hydrophobic surface: 578.688  Hydrophilic surface: 63.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00911856
CHEMDIV-ZINC03625785