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ENAMINE-ZINC03406964

 MMsINC code: MMs01423402
Type: Neutral
Formula: C16H22N4O2
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc2nc[nH]c2cc1)(C)C
InChI:   InChI=1/C16H22N4O2/c1-16(2,20-5-7-22-8-6-20)10-17-15(21)12-3-4-13-14(9-12)19-11-18-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,21)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.7945  SlogP: 1.4035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113437  Sterimol/B1: 2.5351  Sterimol/B2: 3.88774  Sterimol/B3: 4.37861
  Sterimol/B4: 6.24821  Sterimol/L: 15.4399 
 
 Surface and Volume Properties
  Accessible surface: 539.496  Positive charged surface: 391.473  Negative charged surface: 148.023  Volume: 293.75
  Hydrophobic surface: 405.175  Hydrophilic surface: 134.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01423403
ENAMINE-ZINC03406964