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ASINEX-ZINC04907921

 MMsINC code: MMs00402353
Type: Neutral
Formula: C18H24N4O2
SMILES:   Oc1c2cc(ccc2ncc1NC(=O)NCCN1CCCCC1)C
InChI:   InChI=1/C18H24N4O2/c1-13-5-6-15-14(11-13)17(23)16(12-20-15)21-18(24)19-7-10-22-8-3-2-4-9-22/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,23)(H2,19,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -2.78074  SlogP: 2.85622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165911  Sterimol/B1: 2.93495  Sterimol/B2: 2.98632  Sterimol/B3: 3.44504
  Sterimol/B4: 5.44971  Sterimol/L: 20.5633 
 
 Surface and Volume Properties
  Accessible surface: 616.871  Positive charged surface: 463.825  Negative charged surface: 147.371  Volume: 323.75
  Hydrophobic surface: 491.2  Hydrophilic surface: 125.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00402354
ASINEX-ZINC04907921