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PUBCHEM-ZINC04345491

 MMsINC code: MMs03115202
Type: Neutral
Formula: C18H29N3O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)CCNCCC
InChI:   InChI=1/C18H29N3O/c1-2-11-19-12-8-18(22)20-17-9-13-21(14-10-17)15-16-6-4-3-5-7-16/h3-7,17,19H,2,8-15H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -2.15912  SlogP: 2.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355811  Sterimol/B1: 3.06805  Sterimol/B2: 3.72995  Sterimol/B3: 4.07546
  Sterimol/B4: 6.03988  Sterimol/L: 20.3767 
 
 Surface and Volume Properties
  Accessible surface: 635.543  Positive charged surface: 485.072  Negative charged surface: 150.471  Volume: 330.375
  Hydrophobic surface: 544.614  Hydrophilic surface: 90.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03115203
PUBCHEM-ZINC04345491