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NCID-ZINC01865987

 MMsINC code: MMs02375158
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C(NC(CC(C)C)C(=O)N)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H24N4O2/c1-10(2)7-15(16(19)22)21-17(23)13(18)8-11-9-20-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,20H,7-8,18H2,1-2H3,(H2,19,22)(H,21,23)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -3.41172  SlogP: 1.05387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110482  Sterimol/B1: 2.41333  Sterimol/B2: 4.4119  Sterimol/B3: 4.99946
  Sterimol/B4: 5.9637  Sterimol/L: 15.2179 
 
 Surface and Volume Properties
  Accessible surface: 582.254  Positive charged surface: 379.684  Negative charged surface: 198.617  Volume: 314.875
  Hydrophobic surface: 333.342  Hydrophilic surface: 248.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02375159
NCID-ZINC01865987