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CHEMBLOCK-ZINC00100875

 MMsINC code: MMs00497763
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C(C)c1ccc(NC(=O)CN2CCN(CC2)C)cc1
InChI:   InChI=1/C15H21N3O2/c1-12(19)13-3-5-14(6-4-13)16-15(20)11-18-9-7-17(2)8-10-18/h3-6H,7-11H2,1-2H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.84386  SlogP: 1.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414969  Sterimol/B1: 2.84977  Sterimol/B2: 3.20759  Sterimol/B3: 3.56565
  Sterimol/B4: 4.52756  Sterimol/L: 18.0154 
 
 Surface and Volume Properties
  Accessible surface: 540.412  Positive charged surface: 410.423  Negative charged surface: 129.99  Volume: 277
  Hydrophobic surface: 456.717  Hydrophilic surface: 83.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00497764
CHEMBLOCK-ZINC00100875