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PUBCHEM-ZINC02857795

 MMsINC code: MMs02942150
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=C(NCc1ccc(cc1)C)C(=O)NCCCN(C)C
InChI:   InChI=1/C15H23N3O2/c1-12-5-7-13(8-6-12)11-17-15(20)14(19)16-9-4-10-18(2)3/h5-8H,4,9-11H2,1-3H3,(H,16,19)(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -2.27716  SlogP: 0.94552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307446  Sterimol/B1: 2.40156  Sterimol/B2: 3.1156  Sterimol/B3: 4.30859
  Sterimol/B4: 4.97752  Sterimol/L: 20.52 
 
 Surface and Volume Properties
  Accessible surface: 592.241  Positive charged surface: 438.681  Negative charged surface: 153.56  Volume: 290.875
  Hydrophobic surface: 478.44  Hydrophilic surface: 113.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02942151
PUBCHEM-ZINC02857795