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PUBCHEM-ZINC03630873

 MMsINC code: MMs03027384
Type: Neutral
Formula: C15H22N2O2
SMILES:   O1CCNCC1COc1c2N(CCCc2ccc1)C
InChI:   InChI=1/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -1.80673  SlogP: 1.43617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522149  Sterimol/B1: 2.37709  Sterimol/B2: 2.79363  Sterimol/B3: 4.11682
  Sterimol/B4: 7.15583  Sterimol/L: 14.3694 
 
 Surface and Volume Properties
  Accessible surface: 501.608  Positive charged surface: 415.241  Negative charged surface: 86.3669  Volume: 267.625
  Hydrophobic surface: 452.257  Hydrophilic surface: 49.351
 
 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


MMs03027385
PUBCHEM-ZINC03630873