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AURORAFEINCHEMIE-ZINC05246454

 MMsINC code: MMs00473155
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C(NC(C(=O)NC1CCCCC1)c1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H29N3O2/c28-23(21-15-18-11-7-8-12-19(18)16-25-21)27-22(17-9-3-1-4-10-17)24(29)26-20-13-5-2-6-14-20/h1,3-4,7-12,20-22,25H,2,5-6,13-16H2,(H,26,29)(H,27,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.89343  SlogP: 3.36917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094591  Sterimol/B1: 2.53123  Sterimol/B2: 4.07669  Sterimol/B3: 4.42375
  Sterimol/B4: 8.57611  Sterimol/L: 19.3522 
 
 Surface and Volume Properties
  Accessible surface: 697.191  Positive charged surface: 464.83  Negative charged surface: 232.361  Volume: 397.25
  Hydrophobic surface: 602.629  Hydrophilic surface: 94.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.