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PUBCHEM-ZINC02032831

 MMsINC code: MMs02859588
Type: Neutral
Formula: C17H24N2
SMILES:   n1(c2c(CCCC2CCN(C)C)c2c1cccc2)C
InChI:   InChI=1/C17H24N2/c1-18(2)12-11-13-7-6-9-15-14-8-4-5-10-16(14)19(3)17(13)15/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.393 g/mol  logS: -2.63182  SlogP: 3.90907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456893  Sterimol/B1: 2.47702  Sterimol/B2: 2.49177  Sterimol/B3: 3.38673
  Sterimol/B4: 7.76023  Sterimol/L: 15.2753 
 
 Surface and Volume Properties
  Accessible surface: 502.836  Positive charged surface: 399.924  Negative charged surface: 98.0547  Volume: 281.125
  Hydrophobic surface: 495.511  Hydrophilic surface: 7.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02859589
PUBCHEM-ZINC02032831