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CHEMDIV-ZINC03648938

 MMsINC code: MMs00913895
Type: Neutral
Formula: C22H32N2O
SMILES:   OC(CN1CCCCC1C)Cn1c2CCCCc2c2cc(ccc12)C
InChI:   InChI=1/C22H32N2O/c1-16-10-11-22-20(13-16)19-8-3-4-9-21(19)24(22)15-18(25)14-23-12-6-5-7-17(23)2/h10-11,13,17-18,25H,3-9,12,14-15H2,1-2H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.511 g/mol  logS: -3.90823  SlogP: 4.33016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846319  Sterimol/B1: 2.42292  Sterimol/B2: 2.99104  Sterimol/B3: 4.65613
  Sterimol/B4: 9.52502  Sterimol/L: 15.8024 
 
 Surface and Volume Properties
  Accessible surface: 627.192  Positive charged surface: 467.425  Negative charged surface: 154.254  Volume: 364.75
  Hydrophobic surface: 581.019  Hydrophilic surface: 46.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00913896
CHEMDIV-ZINC03648938