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NANOSIN-ZINC04644883

 MMsINC code: MMs02208635
Type: Neutral
Formula: C15H29N3O2
SMILES:   O1CCN(CC1)CC(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C15H29N3O2/c1-14(2)9-12(10-15(3,4)17-14)16-13(19)11-18-5-7-20-8-6-18/h12,17H,5-11H2,1-4H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.416 g/mol  logS: -1.58064  SlogP: 0.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853214  Sterimol/B1: 1.969  Sterimol/B2: 3.31708  Sterimol/B3: 5.41829
  Sterimol/B4: 5.88058  Sterimol/L: 15.6979 
 
 Surface and Volume Properties
  Accessible surface: 545.831  Positive charged surface: 443.151  Negative charged surface: 102.679  Volume: 297.875
  Hydrophobic surface: 417.107  Hydrophilic surface: 128.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02208636
NANOSIN-ZINC04644883