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CHEMDIV-ZINC00246694

 MMsINC code: MMs00845841
Type: Neutral
Formula: C20H29ClN2O
SMILES:   Clc1ccc(cc1)C(N1CCC(CC1)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H29ClN2O/c1-15-11-13-23(14-12-15)19(16-7-9-17(21)10-8-16)20(24)22-18-5-3-2-4-6-18/h7-10,15,18-19H,2-6,11-14H2,1H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.918 g/mol  logS: -4.9037  SlogP: 4.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995938  Sterimol/B1: 2.57103  Sterimol/B2: 3.17998  Sterimol/B3: 4.33507
  Sterimol/B4: 10.6477  Sterimol/L: 16.1433 
 
 Surface and Volume Properties
  Accessible surface: 626.384  Positive charged surface: 428.488  Negative charged surface: 197.896  Volume: 353.5
  Hydrophobic surface: 581.667  Hydrophilic surface: 44.717
 
 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


MMs00845842
CHEMDIV-ZINC00246694