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CHEMSTAR-ZINC01469162

 MMsINC code: MMs01078667
Type: Neutral
Formula: C19H23NO
SMILES:   O=C(NC(CC)C)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-3-15(2)20-19(21)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,3,14H2,1-2H3,(H,20,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.97305  SlogP: 4.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189389  Sterimol/B1: 2.42808  Sterimol/B2: 4.3284  Sterimol/B3: 5.77764
  Sterimol/B4: 6.10997  Sterimol/L: 14.6019 
 
 Surface and Volume Properties
  Accessible surface: 561.027  Positive charged surface: 360.416  Negative charged surface: 200.611  Volume: 305.375
  Hydrophobic surface: 497.215  Hydrophilic surface: 63.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.