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BACHEM-ZINC02560351

 MMsINC code: MMs00483809
Type: Neutral
Formula: C16H19N3O2
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)C)C
InChI:   InChI=1/C16H19N3O2/c1-10(17)15(20)18-11(2)16(21)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-11H,17H2,1-2H3,(H,18,20)(H,19,21)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.9832  SlogP: 1.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019563  Sterimol/B1: 2.67989  Sterimol/B2: 2.74452  Sterimol/B3: 3.11245
  Sterimol/B4: 7.11715  Sterimol/L: 16.881 
 
 Surface and Volume Properties
  Accessible surface: 551.222  Positive charged surface: 333.377  Negative charged surface: 206.566  Volume: 281
  Hydrophobic surface: 383.998  Hydrophilic surface: 167.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00483810
BACHEM-ZINC02560351