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PUBCHEM-ZINC06157558

 MMsINC code: MMs03568582
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N/NC(=O)C1CCCCC1)/C)C1CC1
InChI:   InChI=1/C19H25N3O2/c1-13(21-22-19(24)14-6-3-2-4-7-14)16-8-5-9-17(12-16)20-18(23)15-10-11-15/h5,8-9,12,14-15H,2-4,6-7,10-11H2,1H3,(H,20,23)(H,22,24)/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -4.44188  SlogP: 3.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982708  Sterimol/B1: 2.40765  Sterimol/B2: 3.28513  Sterimol/B3: 5.72032
  Sterimol/B4: 8.07648  Sterimol/L: 17.9602 
 
 Surface and Volume Properties
  Accessible surface: 630.239  Positive charged surface: 423.3  Negative charged surface: 206.94  Volume: 332.5
  Hydrophobic surface: 494.535  Hydrophilic surface: 135.704
 
 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: no related molecules available.