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KEYORGANICS-ZINC04053050

 MMsINC code: MMs02119835
Type: Neutral
Formula: C19H30N4O2
SMILES:   O=C(NC)C(NC(=O)CN1CCN(CC1)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C19H30N4O2/c1-19(2,3)17(18(25)20-4)21-16(24)14-22-10-12-23(13-11-22)15-8-6-5-7-9-15/h5-9,17H,10-14H2,1-4H3,(H,20,25)(H,21,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.475 g/mol  logS: -2.63668  SlogP: 1.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521559  Sterimol/B1: 2.02043  Sterimol/B2: 3.40079  Sterimol/B3: 5.17667
  Sterimol/B4: 5.59659  Sterimol/L: 19.2807 
 
 Surface and Volume Properties
  Accessible surface: 615.865  Positive charged surface: 459.095  Negative charged surface: 156.77  Volume: 358.375
  Hydrophobic surface: 496.824  Hydrophilic surface: 119.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02119836
KEYORGANICS-ZINC04053050