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PUBCHEM-ZINC03600660

 MMsINC code: MMs03018797
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C(N(CC)CC)c1cc2c3c([nH]c2cc1)CCN(C3)C
InChI:   InChI=1/C17H23N3O/c1-4-20(5-2)17(21)12-6-7-15-13(10-12)14-11-19(3)9-8-16(14)18-15/h6-7,10,18H,4-5,8-9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -2.57758  SlogP: 2.90417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424339  Sterimol/B1: 2.47707  Sterimol/B2: 3.75731  Sterimol/B3: 4.19123
  Sterimol/B4: 6.15976  Sterimol/L: 15.3409 
 
 Surface and Volume Properties
  Accessible surface: 524.388  Positive charged surface: 395.912  Negative charged surface: 123.62  Volume: 294.25
  Hydrophobic surface: 422.535  Hydrophilic surface: 101.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03018798
PUBCHEM-ZINC03600660