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PUBCHEM-ZINC04763432

 MMsINC code: MMs03167913
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(N)C(CC)C
InChI:   InChI=1/C17H24N4O2/c1-3-10(2)15(18)17(23)21-14(16(19)22)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,20H,3,8,18H2,1-2H3,(H2,19,22)(H,21,23)/t10-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -3.09827  SlogP: 1.05387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132728  Sterimol/B1: 2.46905  Sterimol/B2: 5.00011  Sterimol/B3: 5.34783
  Sterimol/B4: 7.66995  Sterimol/L: 13.6388 
 
 Surface and Volume Properties
  Accessible surface: 554.09  Positive charged surface: 359.571  Negative charged surface: 191.683  Volume: 315.75
  Hydrophobic surface: 315.759  Hydrophilic surface: 238.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03167914
PUBCHEM-ZINC04763432