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ENAMINE-ZINC04979804

 MMsINC code: MMs01571650
Type: Neutral
Formula: C18H23N3O2
SMILES:   O(CC(=O)NC1CCCC(C)C1C)c1ncnc2c1cccc2
InChI:   InChI=1/C18H23N3O2/c1-12-6-5-9-15(13(12)2)21-17(22)10-23-18-14-7-3-4-8-16(14)19-11-20-18/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3,(H,21,22)/t12-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -4.85676  SlogP: 2.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709676  Sterimol/B1: 3.78849  Sterimol/B2: 4.20697  Sterimol/B3: 4.53309
  Sterimol/B4: 5.60863  Sterimol/L: 17.4302 
 
 Surface and Volume Properties
  Accessible surface: 571.963  Positive charged surface: 396.337  Negative charged surface: 170.699  Volume: 314
  Hydrophobic surface: 432.9  Hydrophilic surface: 139.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.