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AURORAFEINCHEMIE-ZINC04589266

 MMsINC code: MMs00469923
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C(N1c2c(cccc2)C(N(C(=O)CCCCC)c2ccccc2)CC1C)C
InChI:   InChI=1/C24H30N2O2/c1-4-5-7-16-24(28)26(20-12-8-6-9-13-20)23-17-18(2)25(19(3)27)22-15-11-10-14-21(22)23/h6,8-15,18,23H,4-5,7,16-17H2,1-3H3/t18-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.78495  SlogP: 5.5818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212341  Sterimol/B1: 2.4955  Sterimol/B2: 4.02484  Sterimol/B3: 6.29801
  Sterimol/B4: 9.992  Sterimol/L: 15.3368 
 
 Surface and Volume Properties
  Accessible surface: 659.704  Positive charged surface: 434.18  Negative charged surface: 225.524  Volume: 387
  Hydrophobic surface: 578.456  Hydrophilic surface: 81.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.