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CHEMDIV-ZINC00218979

 MMsINC code: MMs00842745
Type: Neutral
Formula: C19H26N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2ncn(c2cc1)C1CCCC1
InChI:   InChI=1/C19H26N4O2/c24-19(20-7-8-22-9-11-25-12-10-22)15-5-6-18-17(13-15)21-14-23(18)16-3-1-2-4-16/h5-6,13-14,16H,1-4,7-12H2,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.99001  SlogP: 2.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246835  Sterimol/B1: 3.22959  Sterimol/B2: 3.31734  Sterimol/B3: 3.56418
  Sterimol/B4: 4.80846  Sterimol/L: 19.982 
 
 Surface and Volume Properties
  Accessible surface: 628.362  Positive charged surface: 474.025  Negative charged surface: 154.338  Volume: 342.5
  Hydrophobic surface: 542.033  Hydrophilic surface: 86.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00842746
CHEMDIV-ZINC00218979