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PUBCHEM-ZINC05161564

 MMsINC code: MMs03217010
Type: Neutral
Formula: C22H28N2O3
SMILES:   OC1CCC2C(CC3N(C2)CCc2c3n(c3c2cccc3)C)C1C(OC)=O
InChI:   InChI=1/C22H28N2O3/c1-23-17-6-4-3-5-14(17)15-9-10-24-12-13-7-8-19(25)20(22(26)27-2)16(13)11-18(24)21(15)23/h3-6,13,16,18-20,25H,7-12H2,1-2H3/t13-,16-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -2.79479  SlogP: 3.11217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528208  Sterimol/B1: 2.46831  Sterimol/B2: 4.03052  Sterimol/B3: 4.15123
  Sterimol/B4: 7.7124  Sterimol/L: 15.7576 
 
 Surface and Volume Properties
  Accessible surface: 598.393  Positive charged surface: 472.648  Negative charged surface: 120.612  Volume: 362.625
  Hydrophobic surface: 538.176  Hydrophilic surface: 60.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03217011
PUBCHEM-ZINC05161564