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PUBCHEM-ZINC02800501

 MMsINC code: MMs02930306
Type: Neutral
Formula: C17H21N3O2
SMILES:   o1nc(cc1-c1ccc(cc1)C)C(=O)NC1CCN(CC1)C
InChI:   InChI=1/C17H21N3O2/c1-12-3-5-13(6-4-12)16-11-15(19-22-16)17(21)18-14-7-9-20(2)10-8-14/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -3.64965  SlogP: 2.47402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020107  Sterimol/B1: 3.15589  Sterimol/B2: 3.22985  Sterimol/B3: 3.23947
  Sterimol/B4: 4.11168  Sterimol/L: 19.9345 
 
 Surface and Volume Properties
  Accessible surface: 572.086  Positive charged surface: 392.199  Negative charged surface: 179.887  Volume: 300.25
  Hydrophobic surface: 495.488  Hydrophilic surface: 76.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02930307
PUBCHEM-ZINC02800501