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PUBCHEM-ZINC02939679

 MMsINC code: MMs02963282
Type: Neutral
Formula: C19H24N6O2
SMILES:   O=C(N)c1ccc(NC(=O)CN2CCN(CC2)c2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C19H24N6O2/c1-13-11-14(2)22-19(21-13)25-9-7-24(8-10-25)12-17(26)23-16-5-3-15(4-6-16)18(20)27/h3-6,11H,7-10,12H2,1-2H3,(H2,20,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -3.73895  SlogP: 0.95304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671438  Sterimol/B1: 2.3085  Sterimol/B2: 4.60156  Sterimol/B3: 4.90644
  Sterimol/B4: 6.46295  Sterimol/L: 19.767 
 
 Surface and Volume Properties
  Accessible surface: 669.934  Positive charged surface: 475.282  Negative charged surface: 194.652  Volume: 351.75
  Hydrophobic surface: 498.448  Hydrophilic surface: 171.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02963283
PUBCHEM-ZINC02939679