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CHEMDIV-ZINC04688133

 MMsINC code: MMs00942583
Type: Neutral
Formula: C19H28N4O2
SMILES:   O=C1N(N=C(CC1)c1ccccc1)CC(=O)NCCCN(CC)CC
InChI:   InChI=1/C19H28N4O2/c1-3-22(4-2)14-8-13-20-18(24)15-23-19(25)12-11-17(21-23)16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-15H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -2.80239  SlogP: 1.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414979  Sterimol/B1: 2.22892  Sterimol/B2: 3.96583  Sterimol/B3: 5.18045
  Sterimol/B4: 6.93405  Sterimol/L: 19.7306 
 
 Surface and Volume Properties
  Accessible surface: 677.875  Positive charged surface: 475.108  Negative charged surface: 202.767  Volume: 356.25
  Hydrophobic surface: 537.445  Hydrophilic surface: 140.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00942584
CHEMDIV-ZINC04688133