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NCID-ZINC01714870

 MMsINC code: MMs02340916
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(N1CCCCC1c1[nH]c2c(cccc2)c1CN(C)C)C
InChI:   InChI=1/C18H25N3O/c1-13(22)21-11-7-6-10-17(21)18-15(12-20(2)3)14-8-4-5-9-16(14)19-18/h4-5,8-9,17,19H,6-7,10-12H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -2.5008  SlogP: 3.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230213  Sterimol/B1: 2.26909  Sterimol/B2: 4.81592  Sterimol/B3: 6.35751
  Sterimol/B4: 6.45338  Sterimol/L: 13.8356 
 
 Surface and Volume Properties
  Accessible surface: 528.631  Positive charged surface: 405.726  Negative charged surface: 119.929  Volume: 310.25
  Hydrophobic surface: 497.976  Hydrophilic surface: 30.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02340917
NCID-ZINC01714870