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CHEMDIV-ZINC06937173

 MMsINC code: MMs01065016
Type: Neutral
Formula: C19H25N5O2
SMILES:   O=C1N(N=Cc2c1[nH]c1c2cccc1)CC(=O)NCCCN(CC)CC
InChI:   InChI=1/C19H25N5O2/c1-3-23(4-2)11-7-10-20-17(25)13-24-19(26)18-15(12-21-24)14-8-5-6-9-16(14)22-18/h5-6,8-9,12,22H,3-4,7,10-11,13H2,1-2H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -3.15613  SlogP: 1.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362037  Sterimol/B1: 2.53704  Sterimol/B2: 3.78025  Sterimol/B3: 3.89819
  Sterimol/B4: 6.12646  Sterimol/L: 21.0685 
 
 Surface and Volume Properties
  Accessible surface: 665.951  Positive charged surface: 456.552  Negative charged surface: 203.466  Volume: 353.125
  Hydrophobic surface: 466.953  Hydrophilic surface: 198.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01065017
CHEMDIV-ZINC06937173