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CHEMBLOCK-ZINC03173569

 MMsINC code: MMs00537541
Type: Neutral
Formula: C22H25N3O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C22H25N3O2/c1-3-25(4-2)15-11-9-14(10-12-15)20-21-17(13-19(24-20)22(26)27)16-7-5-6-8-18(16)23-21/h5-12,19-20,23-24H,3-4,13H2,1-2H3,(H,26,27)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.09764  SlogP: 3.79787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116135  Sterimol/B1: 2.4374  Sterimol/B2: 3.82533  Sterimol/B3: 5.21503
  Sterimol/B4: 7.41179  Sterimol/L: 15.5271 
 
 Surface and Volume Properties
  Accessible surface: 625.818  Positive charged surface: 415.6  Negative charged surface: 204.895  Volume: 363.375
  Hydrophobic surface: 453.917  Hydrophilic surface: 171.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.