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AURORAFEINCHEMIE-ZINC00015581

 MMsINC code: MMs00445512
Type: Neutral
Formula: C17H21N3O2
SMILES:   OC(=O)C1NC2(CCN(CC2)C)c2[nH]c3c(c2C1)cccc3
InChI:   InChI=1/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -2.19818  SlogP: 1.99917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082841  Sterimol/B1: 3.39009  Sterimol/B2: 3.42494  Sterimol/B3: 3.83398
  Sterimol/B4: 8.07625  Sterimol/L: 14.6098 
 
 Surface and Volume Properties
  Accessible surface: 516.532  Positive charged surface: 361.626  Negative charged surface: 149.874  Volume: 288
  Hydrophobic surface: 405.535  Hydrophilic surface: 110.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00445513
AURORAFEINCHEMIE-ZINC00015581