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ASINEX-ZINC04907894

 MMsINC code: MMs00402344
Type: Neutral
Formula: C18H24N4O2
SMILES:   Oc1c2cc(ccc2ncc1NC(=O)NCC1N(CCC1)CC)C
InChI:   InChI=1/C18H24N4O2/c1-3-22-8-4-5-13(22)10-20-18(24)21-16-11-19-15-7-6-12(2)9-14(15)17(16)23/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,23)(H2,20,21,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -2.90618  SlogP: 2.85462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023926  Sterimol/B1: 2.45611  Sterimol/B2: 2.58963  Sterimol/B3: 3.84824
  Sterimol/B4: 6.48736  Sterimol/L: 18.5746 
 
 Surface and Volume Properties
  Accessible surface: 605.465  Positive charged surface: 441.901  Negative charged surface: 158.649  Volume: 323
  Hydrophobic surface: 463.344  Hydrophilic surface: 142.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00402345
ASINEX-ZINC04907894