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IBS-ZINC05246589

 MMsINC code: MMs01934187
Type: Neutral
Formula: C18H21N3O3
SMILES:   o1cccc1CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C
InChI:   InChI=1/C18H21N3O3/c1-12(17(22)20-11-15-7-4-8-24-15)21-18(23)16-9-13-5-2-3-6-14(13)10-19-16/h2-8,12,16,19H,9-11H2,1H3,(H,20,22)(H,21,23)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.50107  SlogP: 1.64777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378622  Sterimol/B1: 2.29159  Sterimol/B2: 3.07037  Sterimol/B3: 4.95124
  Sterimol/B4: 5.20564  Sterimol/L: 20.1114 
 
 Surface and Volume Properties
  Accessible surface: 609.457  Positive charged surface: 369.289  Negative charged surface: 240.168  Volume: 318.625
  Hydrophobic surface: 463.325  Hydrophilic surface: 146.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.