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IBS-ZINC03038605

 MMsINC code: MMs01870369
Type: Neutral
Formula: C18H23N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)C
InChI:   InChI=1/C18H23N3O2/c1-14-13-16(15-5-2-3-6-17(15)20-14)18(22)19-7-4-8-21-9-11-23-12-10-21/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.82408  SlogP: 1.99532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204135  Sterimol/B1: 1.969  Sterimol/B2: 2.84411  Sterimol/B3: 3.51626
  Sterimol/B4: 8.67988  Sterimol/L: 18.4441 
 
 Surface and Volume Properties
  Accessible surface: 590.553  Positive charged surface: 437.03  Negative charged surface: 148.48  Volume: 314.375
  Hydrophobic surface: 524.758  Hydrophilic surface: 65.795
 
 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


MMs01870370
IBS-ZINC03038605