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PUBCHEM-ZINC03738379

 MMsINC code: MMs03065339
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(CCN(C)C)c1cc(ccc1)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C23H29N3O2/c1-4-27-18-8-9-21-20(15-18)19-10-11-24-22(23(19)25-21)16-6-5-7-17(14-16)28-13-12-26(2)3/h5-9,14-15,22,24-25H,4,10-13H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -3.84583  SlogP: 3.83757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498435  Sterimol/B1: 2.48983  Sterimol/B2: 4.11276  Sterimol/B3: 4.67316
  Sterimol/B4: 8.54201  Sterimol/L: 20.6286 
 
 Surface and Volume Properties
  Accessible surface: 707.116  Positive charged surface: 539.601  Negative charged surface: 161.573  Volume: 388.375
  Hydrophobic surface: 638.848  Hydrophilic surface: 68.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03065340
PUBCHEM-ZINC03738379