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CHEMDIV-ZINC03958732

 MMsINC code: MMs00921817
Type: Neutral
Formula: C19H26N4O2
SMILES:   o1nc(nc1CCC(=O)NCC1N(CCC1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C19H26N4O2/c1-3-23-12-4-5-16(23)13-20-17(24)10-11-18-21-19(22-25-18)15-8-6-14(2)7-9-15/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -4.52465  SlogP: 2.57809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390131  Sterimol/B1: 2.56267  Sterimol/B2: 3.46067  Sterimol/B3: 4.54791
  Sterimol/B4: 6.04872  Sterimol/L: 21.6388 
 
 Surface and Volume Properties
  Accessible surface: 674.779  Positive charged surface: 463.527  Negative charged surface: 211.252  Volume: 346.75
  Hydrophobic surface: 557.993  Hydrophilic surface: 116.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00921818
CHEMDIV-ZINC03958732