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CHEMBLOCK-ZINC00268074

 MMsINC code: MMs00503614
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)CN1CCCCC1
InChI:   InChI=1/C15H21N3O2/c1-12(19)16-13-5-7-14(8-6-13)17-15(20)11-18-9-3-2-4-10-18/h5-8H,2-4,9-11H2,1H3,(H,16,19)(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -2.44846  SlogP: 2.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043033  Sterimol/B1: 2.89302  Sterimol/B2: 2.95036  Sterimol/B3: 3.83715
  Sterimol/B4: 5.12361  Sterimol/L: 17.7423 
 
 Surface and Volume Properties
  Accessible surface: 540.236  Positive charged surface: 394.521  Negative charged surface: 145.715  Volume: 275.375
  Hydrophobic surface: 450.307  Hydrophilic surface: 89.929
 
 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


MMs00503615
CHEMBLOCK-ZINC00268074