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PUBCHEM-ZINC04056909

 MMsINC code: MMs03088665
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1CCCC1CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)C1CCCC1
InChI:   InChI=1/C23H27N3O3/c1-25-19-11-5-4-10-17(19)20-18(22(27)24-13-16-9-6-12-29-16)14-26(23(28)21(20)25)15-7-2-3-8-15/h4-5,10-11,14-16H,2-3,6-9,12-13H2,1H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -3.98992  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454523  Sterimol/B1: 3.2772  Sterimol/B2: 3.59165  Sterimol/B3: 6.59252
  Sterimol/B4: 7.3158  Sterimol/L: 16.5009 
 
 Surface and Volume Properties
  Accessible surface: 664.829  Positive charged surface: 478.296  Negative charged surface: 181.094  Volume: 382.625
  Hydrophobic surface: 598.506  Hydrophilic surface: 66.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.