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CHEMDIV-ZINC06937181

 MMsINC code: MMs01065019
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C1N(N=Cc2c1[nH]c1c2cccc1)CC(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C19H23N5O2/c1-2-23-9-5-6-13(23)10-20-17(25)12-24-19(26)18-15(11-21-24)14-7-3-4-8-16(14)22-18/h3-4,7-8,11,13,22H,2,5-6,9-10,12H2,1H3,(H,20,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.17953  SlogP: 1.5581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048539  Sterimol/B1: 2.4765  Sterimol/B2: 2.49612  Sterimol/B3: 5.36309
  Sterimol/B4: 6.5463  Sterimol/L: 19.3017 
 
 Surface and Volume Properties
  Accessible surface: 635.791  Positive charged surface: 433.682  Negative charged surface: 196.869  Volume: 341.375
  Hydrophobic surface: 463.16  Hydrophilic surface: 172.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01065020
CHEMDIV-ZINC06937181