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PUBCHEM-ZINC02728322

 MMsINC code: MMs02912672
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(CCC)c1ccc(N2C(=O)C(n3c4cc(C)c(cc4nc3)C)CC2=O)cc1
InChI:   InChI=1/C22H23N3O3/c1-4-9-28-17-7-5-16(6-8-17)25-21(26)12-20(22(25)27)24-13-23-18-10-14(2)15(3)11-19(18)24/h5-8,10-11,13,20H,4,9,12H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.5343  SlogP: 4.04204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446475  Sterimol/B1: 2.96448  Sterimol/B2: 3.20828  Sterimol/B3: 4.80229
  Sterimol/B4: 5.71083  Sterimol/L: 21.2385 
 
 Surface and Volume Properties
  Accessible surface: 669.377  Positive charged surface: 408.616  Negative charged surface: 260.762  Volume: 365.625
  Hydrophobic surface: 543.542  Hydrophilic surface: 125.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.