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CHEMDIV-ZINC06753236

 MMsINC code: MMs01016404
Type: Neutral
Formula: C22H23N3O2
SMILES:   Oc1ccc(cc1-c1n[nH]c2c1C(N(CCC)C2=O)c1ccc(cc1)C)C
InChI:   InChI=1/C22H23N3O2/c1-4-11-25-21(15-8-5-13(2)6-9-15)18-19(23-24-20(18)22(25)27)16-12-14(3)7-10-17(16)26/h5-10,12,21,26H,4,11H2,1-3H3,(H,23,24)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.41433  SlogP: 4.44984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313759  Sterimol/B1: 3.30419  Sterimol/B2: 4.27416  Sterimol/B3: 6.24339
  Sterimol/B4: 7.69863  Sterimol/L: 14.7667 
 
 Surface and Volume Properties
  Accessible surface: 625.523  Positive charged surface: 393.448  Negative charged surface: 232.076  Volume: 357.375
  Hydrophobic surface: 460.041  Hydrophilic surface: 165.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.