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CHEMDIV-ZINC02200369

 MMsINC code: MMs00871641
Type: Neutral
Formula: C18H23N5O2
SMILES:   O=C(NCCCNCCCNC(=O)c1ccncc1)c1ccncc1
InChI:   InChI=1/C18H23N5O2/c24-17(15-3-11-20-12-4-15)22-9-1-7-19-8-2-10-23-18(25)16-5-13-21-14-6-16/h3-6,11-14,19H,1-2,7-10H2,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4525 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: 0.00549205  Sterimol/B1: 2.37936  Sterimol/B2: 2.37955  Sterimol/B3: 3.27848
  Sterimol/B4: 5.27619  Sterimol/L: 24.3643 
 
 Surface and Volume Properties
  Accessible surface: 668.48  Positive charged surface: 508.224  Negative charged surface: 160.256  Volume: 336.875
  Hydrophobic surface: 532.529  Hydrophilic surface: 135.951
 
 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


MMs00871642
CHEMDIV-ZINC02200369