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PUBCHEM-ZINC00378098

 MMsINC code: MMs02667433
Type: Neutral
Formula: C20H22N2O
SMILES:   O(\N=C/1\C2CCN(C\1)CC2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H22N2O/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)23-21-19-15-22-13-11-16(19)12-14-22/h1-10,16,20H,11-15H2/b21-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.04083  SlogP: 3.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145777  Sterimol/B1: 2.20589  Sterimol/B2: 3.41789  Sterimol/B3: 4.22233
  Sterimol/B4: 9.25171  Sterimol/L: 13.6313 
 
 Surface and Volume Properties
  Accessible surface: 581.009  Positive charged surface: 389.673  Negative charged surface: 191.336  Volume: 317.75
  Hydrophobic surface: 565.744  Hydrophilic surface: 15.265
 
 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


MMs02667434
PUBCHEM-ZINC00378098