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NCID-ZINC01720330

 MMsINC code: MMs02345359
Type: Neutral
Formula: C20H23NO2
SMILES:   O(C(C(N1CCCC1)c1ccccc1)c1ccccc1)C(=O)C
InChI:   InChI=1/C20H23NO2/c1-16(22)23-20(18-12-6-3-7-13-18)19(21-14-8-9-15-21)17-10-4-2-5-11-17/h2-7,10-13,19-20H,8-9,14-15H2,1H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -3.99214  SlogP: 4.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31576  Sterimol/B1: 2.40164  Sterimol/B2: 2.50827  Sterimol/B3: 6.00176
  Sterimol/B4: 9.62185  Sterimol/L: 14.2701 
 
 Surface and Volume Properties
  Accessible surface: 552.147  Positive charged surface: 353.271  Negative charged surface: 198.876  Volume: 320.625
  Hydrophobic surface: 521.433  Hydrophilic surface: 30.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02345360
NCID-ZINC01720330