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PUBCHEM-ZINC04663062

 MMsINC code: MMs03149292
Type: Neutral
Formula: C27H31N3O
SMILES:   OC(CN1CCN(CC1)CCc1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C27H31N3O/c31-23(20-29-18-16-28(17-19-29)15-14-22-8-2-1-3-9-22)21-30-26-12-6-4-10-24(26)25-11-5-7-13-27(25)30/h1-13,23,31H,14-21H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.565 g/mol  logS: -4.98692  SlogP: 4.28207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544386  Sterimol/B1: 2.18379  Sterimol/B2: 5.6408  Sterimol/B3: 5.84785
  Sterimol/B4: 5.96308  Sterimol/L: 20.8766 
 
 Surface and Volume Properties
  Accessible surface: 743.193  Positive charged surface: 480.093  Negative charged surface: 250.498  Volume: 433.375
  Hydrophobic surface: 713.649  Hydrophilic surface: 29.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03149293
PUBCHEM-ZINC04663062