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AURORAFEINCHEMIE-ZINC05305416

 MMsINC code: MMs00473606
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)NC(C)c1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H29N3O2/c1-17(18-7-3-2-4-8-18)26-23(28)19-11-13-27(14-12-19)24(29)22-15-20-9-5-6-10-21(20)16-25-22/h2-10,17,19,22,25H,11-16H2,1H3,(H,26,28)/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -3.95237  SlogP: 3.17877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715176  Sterimol/B1: 2.16971  Sterimol/B2: 4.75559  Sterimol/B3: 6.18908
  Sterimol/B4: 6.6824  Sterimol/L: 19.1857 
 
 Surface and Volume Properties
  Accessible surface: 687.572  Positive charged surface: 448.368  Negative charged surface: 239.204  Volume: 397.375
  Hydrophobic surface: 579.548  Hydrophilic surface: 108.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.