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PUBCHEM-ZINC00300773

 MMsINC code: MMs02651802
Type: Neutral
Formula: C15H25N3O
SMILES:   OCCN1CCN(CC1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C15H25N3O/c1-16(2)15-5-3-14(4-6-15)13-18-9-7-17(8-10-18)11-12-19/h3-6,19H,7-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -1.02793  SlogP: 1.1289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808003  Sterimol/B1: 2.45169  Sterimol/B2: 3.95092  Sterimol/B3: 4.61398
  Sterimol/B4: 4.99735  Sterimol/L: 15.6792 
 
 Surface and Volume Properties
  Accessible surface: 537.52  Positive charged surface: 462.534  Negative charged surface: 74.9867  Volume: 280.75
  Hydrophobic surface: 478.601  Hydrophilic surface: 58.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02651803
PUBCHEM-ZINC00300773