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CHEMBRIDGE-ZINC04858315

 MMsINC code: MMs00804325
Type: Neutral
Formula: C18H21N3O2
SMILES:   O=C(NCCNC(=O)c1cccnc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H21N3O2/c1-13(2)14-5-7-15(8-6-14)17(22)20-10-11-21-18(23)16-4-3-9-19-12-16/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.7177  SlogP: 2.3648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165592  Sterimol/B1: 2.37447  Sterimol/B2: 2.98389  Sterimol/B3: 4.87406
  Sterimol/B4: 5.51385  Sterimol/L: 20.5255 
 
 Surface and Volume Properties
  Accessible surface: 609.754  Positive charged surface: 406.316  Negative charged surface: 203.437  Volume: 315
  Hydrophobic surface: 464.523  Hydrophilic surface: 145.231
 
 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.