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ENAMINE-ZINC05158274

 MMsINC code: MMs01593567
Type: Neutral
Formula: C18H23N5O
SMILES:   O1CCN(CC1)c1ccc(cc1)/C(=N/Nc1nc(cc(n1)C)C)/C
InChI:   InChI=1/C18H23N5O/c1-13-12-14(2)20-18(19-13)22-21-15(3)16-4-6-17(7-5-16)23-8-10-24-11-9-23/h4-7,12H,8-11H2,1-3H3,(H,19,20,22)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -3.66334  SlogP: 2.76614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144404  Sterimol/B1: 1.969  Sterimol/B2: 2.65973  Sterimol/B3: 3.42633
  Sterimol/B4: 8.25436  Sterimol/L: 19.0833 
 
 Surface and Volume Properties
  Accessible surface: 616.519  Positive charged surface: 443.683  Negative charged surface: 172.837  Volume: 327.375
  Hydrophobic surface: 535.695  Hydrophilic surface: 80.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.