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MAYBRIDGE-ZINC04302093

 MMsINC code: MMs02164452
Type: Neutral
Formula: C16H18N4O2
SMILES:   O(C)c1cc2cc([nH]c2cc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H18N4O2/c1-22-13-3-4-14-12(9-13)10-15(19-14)16(21)18-5-2-7-20-8-6-17-11-20/h3-4,6,8-11,19H,2,5,7H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -2.51855  SlogP: 2.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196069  Sterimol/B1: 3.12139  Sterimol/B2: 3.49155  Sterimol/B3: 3.71982
  Sterimol/B4: 5.58697  Sterimol/L: 19.7971 
 
 Surface and Volume Properties
  Accessible surface: 580.64  Positive charged surface: 412.447  Negative charged surface: 162.246  Volume: 288.875
  Hydrophobic surface: 460.677  Hydrophilic surface: 119.963
 
 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.