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CHEMBLOCK-ZINC04089645

 MMsINC code: MMs00542145
Type: Neutral
Formula: C17H23N3O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(NCC3)CCN(CC1)C
InChI:   InChI=1/C17H23N3O/c1-20-9-6-17(7-10-20)16-13(5-8-18-17)14-11-12(21-2)3-4-15(14)19-16/h3-4,11,18-19H,5-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -2.25272  SlogP: 2.55457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543753  Sterimol/B1: 3.35186  Sterimol/B2: 3.38919  Sterimol/B3: 3.8627
  Sterimol/B4: 5.93743  Sterimol/L: 16.9002 
 
 Surface and Volume Properties
  Accessible surface: 517.835  Positive charged surface: 424.065  Negative charged surface: 88.7384  Volume: 287.75
  Hydrophobic surface: 480.271  Hydrophilic surface: 37.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00542146
CHEMBLOCK-ZINC04089645