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CHEMDIV-ZINC02201035

 MMsINC code: MMs00871648
Type: Neutral
Formula: C18H23N5O2
SMILES:   O=C(NCCCNCCCNC(=O)c1cccnc1)c1cccnc1
InChI:   InChI=1/C18H23N5O2/c24-17(15-5-1-7-20-13-15)22-11-3-9-19-10-4-12-23-18(25)16-6-2-8-21-14-16/h1-2,5-8,13-14,19H,3-4,9-12H2,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -1.12568  SlogP: 1.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00529273  Sterimol/B1: 2.3744  Sterimol/B2: 2.38649  Sterimol/B3: 3.73055
  Sterimol/B4: 4.12624  Sterimol/L: 24.3641 
 
 Surface and Volume Properties
  Accessible surface: 672.622  Positive charged surface: 503.253  Negative charged surface: 169.368  Volume: 337.125
  Hydrophobic surface: 534.481  Hydrophilic surface: 138.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00871649
CHEMDIV-ZINC02201035