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IBS-ZINC02406684

 MMsINC code: MMs01853817
Type: Neutral
Formula: C18H27N3
SMILES:   [nH]1c2c(CCCC2NCCCN(C)C)c2cc(ccc12)C
InChI:   InChI=1/C18H27N3/c1-13-8-9-16-15(12-13)14-6-4-7-17(18(14)20-16)19-10-5-11-21(2)3/h8-9,12,17,19-20H,4-7,10-11H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.435 g/mol  logS: -2.72919  SlogP: 3.49049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389888  Sterimol/B1: 3.09178  Sterimol/B2: 3.58775  Sterimol/B3: 3.80189
  Sterimol/B4: 6.64827  Sterimol/L: 18.4645 
 
 Surface and Volume Properties
  Accessible surface: 590.696  Positive charged surface: 464.702  Negative charged surface: 120.366  Volume: 311.625
  Hydrophobic surface: 555.504  Hydrophilic surface: 35.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01853818
IBS-ZINC02406684