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PUBCHEM-ZINC05969628

 MMsINC code: MMs03468144
Type: Neutral
Formula: C21H24N2O
SMILES:   Oc1ccc(cc1)CCNC1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C21H24N2O/c1-14-5-10-19-18(13-14)17-3-2-4-20(21(17)23-19)22-12-11-15-6-8-16(24)9-7-15/h5-10,13,20,22-24H,2-4,11-12H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.09695  SlogP: 4.48706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281414  Sterimol/B1: 3.25684  Sterimol/B2: 3.46971  Sterimol/B3: 4.15503
  Sterimol/B4: 6.20134  Sterimol/L: 19.802 
 
 Surface and Volume Properties
  Accessible surface: 616.995  Positive charged surface: 409.517  Negative charged surface: 201.849  Volume: 333.625
  Hydrophobic surface: 529.348  Hydrophilic surface: 87.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03468145
PUBCHEM-ZINC05969628