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PUBCHEM-ZINC01854270

 MMsINC code: MMs02827500
Type: Neutral
Formula: C17H20N4O2
SMILES:   O1c2cc(ccc2OC1)CN1CCC(Nc2ncccn2)CC1
InChI:   InChI=1/C17H20N4O2/c1-6-18-17(19-7-1)20-14-4-8-21(9-5-14)11-13-2-3-15-16(10-13)23-12-22-15/h1-3,6-7,10,14H,4-5,8-9,11-12H2,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -2.85921  SlogP: 2.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803087  Sterimol/B1: 2.33295  Sterimol/B2: 3.55593  Sterimol/B3: 3.77462
  Sterimol/B4: 6.53946  Sterimol/L: 17.6238 
 
 Surface and Volume Properties
  Accessible surface: 565.683  Positive charged surface: 442.235  Negative charged surface: 123.448  Volume: 299.5
  Hydrophobic surface: 457.121  Hydrophilic surface: 108.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02827501
PUBCHEM-ZINC01854270