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AURORAFEINCHEMIE-ZINC05244563

 MMsINC code: MMs00473081
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)Nc1ccc(cc1)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H27N3O2/c1-16-6-8-20(9-7-16)25-22(27)17-10-12-26(13-11-17)23(28)21-14-18-4-2-3-5-19(18)15-24-21/h2-9,17,21,24H,10-15H2,1H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.15504  SlogP: 3.15299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344007  Sterimol/B1: 2.76409  Sterimol/B2: 4.09789  Sterimol/B3: 4.39546
  Sterimol/B4: 7.11346  Sterimol/L: 19.663 
 
 Surface and Volume Properties
  Accessible surface: 668.266  Positive charged surface: 444.808  Negative charged surface: 223.458  Volume: 376
  Hydrophobic surface: 574.627  Hydrophilic surface: 93.639
 
 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.