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IBS-ZINC00489153

 MMsINC code: MMs01737726
Type: Neutral
Formula: C17H21N3O
SMILES:   O(C)c1cc2c3CCN=C4N(CCn(c34)c2cc1)CCC
InChI:   InChI=1/C17H21N3O/c1-3-8-19-9-10-20-15-5-4-12(21-2)11-14(15)13-6-7-18-17(19)16(13)20/h4-5,11H,3,6-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -2.76869  SlogP: 2.94457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030125  Sterimol/B1: 2.58329  Sterimol/B2: 3.57127  Sterimol/B3: 4.03533
  Sterimol/B4: 5.62489  Sterimol/L: 17.5472 
 
 Surface and Volume Properties
  Accessible surface: 533.296  Positive charged surface: 422.677  Negative charged surface: 105.466  Volume: 288.75
  Hydrophobic surface: 473.142  Hydrophilic surface: 60.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.