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NCID-ZINC01673703

 MMsINC code: MMs02309529
Type: Neutral
Formula: C20H29NO
SMILES:   O=C(NC1CCC(CC1)CC1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H29NO/c22-20(18-9-5-2-6-10-18)21-19-13-11-17(12-14-19)15-16-7-3-1-4-8-16/h2,5-6,9-10,16-17,19H,1,3-4,7-8,11-15H2,(H,21,22)/t17-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -6.50665  SlogP: 4.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917651  Sterimol/B1: 2.31139  Sterimol/B2: 3.72466  Sterimol/B3: 3.93019
  Sterimol/B4: 7.22297  Sterimol/L: 16.8179 
 
 Surface and Volume Properties
  Accessible surface: 579.772  Positive charged surface: 404.1  Negative charged surface: 175.673  Volume: 326.375
  Hydrophobic surface: 549.362  Hydrophilic surface: 30.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.