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CHEMDIV-ZINC02894721

 MMsINC code: MMs00888705
Type: Neutral
Formula: C20H23NO
SMILES:   O=C1CC(NC(C1CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO/c1-2-9-17-19(22)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-18,20-21H,2,9,14H2,1H3/t17-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -4.36952  SlogP: 4.6387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107981  Sterimol/B1: 2.30741  Sterimol/B2: 3.17094  Sterimol/B3: 3.92688
  Sterimol/B4: 8.84695  Sterimol/L: 14.9706 
 
 Surface and Volume Properties
  Accessible surface: 557.769  Positive charged surface: 345.053  Negative charged surface: 212.716  Volume: 313.875
  Hydrophobic surface: 495.722  Hydrophilic surface: 62.047
 
 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


MMs00888706
CHEMDIV-ZINC02894721