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PUBCHEM-ZINC06157554

 MMsINC code: MMs03568576
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N/NC(=O)C1CC1)/C)C1CCCCC1
InChI:   InChI=1/C19H25N3O2/c1-13(21-22-19(24)15-10-11-15)16-8-5-9-17(12-16)20-18(23)14-6-3-2-4-7-14/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)=103.773 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: 0.101224  Sterimol/B1: 2.16363  Sterimol/B2: 2.25261  Sterimol/B3: 6.75258
  Sterimol/B4: 7.51643  Sterimol/L: 18.5519 
 
 Surface and Volume Properties
  Accessible surface: 627.587  Positive charged surface: 420.471  Negative charged surface: 207.115  Volume: 333.25
  Hydrophobic surface: 495.068  Hydrophilic surface: 132.519
 
 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.