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PUBCHEM-ZINC01651448

 MMsINC code: MMs02817794
Type: Neutral
Formula: C21H24N2O
SMILES:   O(C)c1cc2c3CCc4c(-c3n(c2cc1)CCN(C)C)cccc4
InChI:   InChI=1/C21H24N2O/c1-22(2)12-13-23-20-11-9-16(24-3)14-19(20)18-10-8-15-6-4-5-7-17(15)21(18)23/h4-7,9,11,14H,8,10,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.44459  SlogP: 4.24344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529988  Sterimol/B1: 2.29626  Sterimol/B2: 2.31076  Sterimol/B3: 4.10798
  Sterimol/B4: 10.4865  Sterimol/L: 15.5952 
 
 Surface and Volume Properties
  Accessible surface: 570.026  Positive charged surface: 430.858  Negative charged surface: 133.786  Volume: 332.75
  Hydrophobic surface: 551.571  Hydrophilic surface: 18.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02817795
PUBCHEM-ZINC01651448