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AURORAFEINCHEMIE-ZINC04028056

 MMsINC code: MMs00462565
Type: Neutral
Formula: C20H29NO2
SMILES:   O(CC1C2N(CCC1)CCCC2)C(=O)CC(C)c1ccccc1
InChI:   InChI=1/C20H29NO2/c1-16(17-8-3-2-4-9-17)14-20(22)23-15-18-10-7-13-21-12-6-5-11-19(18)21/h2-4,8-9,16,18-19H,5-7,10-15H2,1H3/t16-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -3.50597  SlogP: 3.9879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661888  Sterimol/B1: 2.50117  Sterimol/B2: 3.04434  Sterimol/B3: 4.34479
  Sterimol/B4: 7.13386  Sterimol/L: 17.8532 
 
 Surface and Volume Properties
  Accessible surface: 603.978  Positive charged surface: 443.355  Negative charged surface: 160.623  Volume: 334.25
  Hydrophobic surface: 559.951  Hydrophilic surface: 44.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00462566
AURORAFEINCHEMIE-ZINC04028056