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PUBCHEM-ZINC02020809

 MMsINC code: MMs02856130
Type: Neutral
Formula: C15H20N2O
SMILES:   o1c2CCC(Cc2c2c1ccnc2)CCN(C)C
InChI:   InChI=1/C15H20N2O/c1-17(2)8-6-11-3-4-14-12(9-11)13-10-16-7-5-15(13)18-14/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.32165  SlogP: 2.88434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031534  Sterimol/B1: 2.89544  Sterimol/B2: 3.09222  Sterimol/B3: 4.02776
  Sterimol/B4: 4.74256  Sterimol/L: 16.3245 
 
 Surface and Volume Properties
  Accessible surface: 490.363  Positive charged surface: 413.666  Negative charged surface: 71.1328  Volume: 258
  Hydrophobic surface: 460.219  Hydrophilic surface: 30.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02856131
PUBCHEM-ZINC02020809