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PUBCHEM-ZINC04760604

 MMsINC code: MMs03167096
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)N)C(N)Cc1ccccc1
InChI:   InChI=1/C15H23N3O2/c1-3-10(2)13(14(17)19)18-15(20)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H2,17,19)(H,18,20)/t10-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -2.80837  SlogP: 0.57257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936266  Sterimol/B1: 2.21307  Sterimol/B2: 2.50296  Sterimol/B3: 4.62948
  Sterimol/B4: 7.25751  Sterimol/L: 14.4495 
 
 Surface and Volume Properties
  Accessible surface: 540.137  Positive charged surface: 336.276  Negative charged surface: 203.861  Volume: 283.125
  Hydrophobic surface: 338.597  Hydrophilic surface: 201.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03167097
PUBCHEM-ZINC04760604