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PUBCHEM-ZINC03995779

 MMsINC code: MMs03086490
Type: Neutral
Formula: C16H21N3O2
SMILES:   O(CC(O)CNC(C)(C)C)c1c2cc([nH]c2ccc1)C#N
InChI:   InChI=1/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.77504  SlogP: 2.16738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393557  Sterimol/B1: 2.35928  Sterimol/B2: 4.47534  Sterimol/B3: 4.88622
  Sterimol/B4: 6.25469  Sterimol/L: 17.2952 
 
 Surface and Volume Properties
  Accessible surface: 566.588  Positive charged surface: 353.606  Negative charged surface: 207.638  Volume: 290.375
  Hydrophobic surface: 348.25  Hydrophilic surface: 218.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03086491
PUBCHEM-ZINC03995779