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IBS-ZINC05562792

 MMsINC code: MMs01956310
Type: Neutral
Formula: C24H24N2O3
SMILES:   O=C1N(C(=O)C2C1C(N1C2CCC1)C(=O)c1ccccc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C24H24N2O3/c1-14-11-15(2)13-17(12-14)26-23(28)19-18-9-6-10-25(18)21(20(19)24(26)29)22(27)16-7-4-3-5-8-16/h3-5,7-8,11-13,18-21H,6,9-10H2,1-2H3/t18-,19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.17629  SlogP: 3.13854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776175  Sterimol/B1: 3.07937  Sterimol/B2: 4.7237  Sterimol/B3: 5.07344
  Sterimol/B4: 6.67189  Sterimol/L: 15.9918 
 
 Surface and Volume Properties
  Accessible surface: 634.34  Positive charged surface: 390.124  Negative charged surface: 244.217  Volume: 372.375
  Hydrophobic surface: 567.177  Hydrophilic surface: 67.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.