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ENAMINE-ZINC03606514

 MMsINC code: MMs01522636
Type: Neutral
Formula: C21H21N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H21N3O2/c25-20(23-17-11-5-7-14-6-1-2-8-15(14)17)13-12-19-22-18-10-4-3-9-16(18)21(26)24-19/h1-4,6,8-10,17H,5,7,11-13H2,(H,23,25)(H,22,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.79662  SlogP: 3.52947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702031  Sterimol/B1: 2.12872  Sterimol/B2: 2.51656  Sterimol/B3: 5.51684
  Sterimol/B4: 6.50517  Sterimol/L: 18.0736 
 
 Surface and Volume Properties
  Accessible surface: 618.449  Positive charged surface: 393.903  Negative charged surface: 224.546  Volume: 341
  Hydrophobic surface: 501.085  Hydrophilic surface: 117.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.