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PHARMEK-ZINC00292509

 MMsINC code: MMs02617698
Type: Neutral
Formula: C21H26N2O
SMILES:   OC(CN1CCC(CC1)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C21H26N2O/c1-16-10-12-22(13-11-16)14-17(24)15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-9,16-17,24H,10-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.38019  SlogP: 4.1537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843097  Sterimol/B1: 2.31358  Sterimol/B2: 5.23795  Sterimol/B3: 5.66128
  Sterimol/B4: 6.14452  Sterimol/L: 16.1315 
 
 Surface and Volume Properties
  Accessible surface: 593.663  Positive charged surface: 394.675  Negative charged surface: 189.094  Volume: 339.5
  Hydrophobic surface: 543.525  Hydrophilic surface: 50.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02617699
PHARMEK-ZINC00292509