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CHEMDIV-ZINC07007392

 MMsINC code: MMs01072010
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(NCCCN1CCCC1)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C18H25N3O/c1-13-14(2)20-17-7-6-15(12-16(13)17)18(22)19-8-5-11-21-9-3-4-10-21/h6-7,12,20H,3-5,8-11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -2.94681  SlogP: 3.00044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162481  Sterimol/B1: 2.22637  Sterimol/B2: 2.83806  Sterimol/B3: 3.47965
  Sterimol/B4: 6.32178  Sterimol/L: 19.9839 
 
 Surface and Volume Properties
  Accessible surface: 604.301  Positive charged surface: 432.205  Negative charged surface: 166.29  Volume: 314.125
  Hydrophobic surface: 527.61  Hydrophilic surface: 76.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01072011
CHEMDIV-ZINC07007392