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PUBCHEM-ZINC01469608

 MMsINC code: MMs02810457
Type: Neutral
Formula: C15H25N3O2
SMILES:   O(C(C)C)CC(O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C15H25N3O2/c1-13(2)20-12-14(19)11-17-7-9-18(10-8-17)15-5-3-4-6-16-15/h3-6,13-14,19H,7-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -1.00666  SlogP: 0.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445177  Sterimol/B1: 2.46202  Sterimol/B2: 3.7491  Sterimol/B3: 4.68098
  Sterimol/B4: 4.81683  Sterimol/L: 18.5425 
 
 Surface and Volume Properties
  Accessible surface: 568.227  Positive charged surface: 446.938  Negative charged surface: 121.289  Volume: 291.5
  Hydrophobic surface: 457.526  Hydrophilic surface: 110.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02810458
PUBCHEM-ZINC01469608