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PUBCHEM-ZINC05798687

 MMsINC code: MMs03390654
Type: Neutral
Formula: C16H23N3O2
SMILES:   O(C)c1cc2c(n(CCN(C)C)c(C(=O)NC)c2C)cc1
InChI:   InChI=1/C16H23N3O2/c1-11-13-10-12(21-5)6-7-14(13)19(9-8-18(3)4)15(11)16(20)17-2/h6-7,10H,8-9H2,1-5H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -1.97658  SlogP: 2.14592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953824  Sterimol/B1: 2.18645  Sterimol/B2: 2.58486  Sterimol/B3: 4.13578
  Sterimol/B4: 9.2964  Sterimol/L: 14.4133 
 
 Surface and Volume Properties
  Accessible surface: 560.979  Positive charged surface: 447.831  Negative charged surface: 108.273  Volume: 297.75
  Hydrophobic surface: 506.792  Hydrophilic surface: 54.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03390655
PUBCHEM-ZINC05798687