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PUBCHEM-ZINC06382929

 MMsINC code: MMs03698352
Type: Neutral
Formula: C19H22N6O2
SMILES:   O=C1N2C(c3c1cccc3NC(=O)Nc1n[nH]c(c1)C1NCCC1)CCC2
InChI:   InChI=1/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.425 g/mol  logS: -3.16007  SlogP: 2.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394245  Sterimol/B1: 2.45853  Sterimol/B2: 3.09315  Sterimol/B3: 3.77711
  Sterimol/B4: 7.83838  Sterimol/L: 18.3111 
 
 Surface and Volume Properties
  Accessible surface: 631.571  Positive charged surface: 454.121  Negative charged surface: 177.45  Volume: 341
  Hydrophobic surface: 439.34  Hydrophilic surface: 192.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03698353
PUBCHEM-ZINC06382929