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PUBCHEM-ZINC05642894

 MMsINC code: MMs03332807
Type: Neutral
Formula: C15H25N3O
SMILES:   O\N=C/1\CCCCCCCCCCC\1n1ccnc1
InChI:   InChI=1/C15H25N3O/c19-17-14-9-7-5-3-1-2-4-6-8-10-15(14)18-12-11-16-13-18/h11-13,15,19H,1-10H2/b17-14-/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -3.75707  SlogP: 4.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175647  Sterimol/B1: 3.8061  Sterimol/B2: 4.6936  Sterimol/B3: 4.946
  Sterimol/B4: 5.14717  Sterimol/L: 13.6379 
 
 Surface and Volume Properties
  Accessible surface: 484.738  Positive charged surface: 375.385  Negative charged surface: 109.353  Volume: 279
  Hydrophobic surface: 403.579  Hydrophilic surface: 81.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.