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AURORAFEINCHEMIE-ZINC05935430

 MMsINC code: MMs00476605
Type: Neutral
Formula: C24H29N3O3
SMILES:   O=C(N1CCN(CC1)C(=O)C(NC(=O)c1ccccc1)C(CC)C)c1ccccc1
InChI:   InChI=1/C24H29N3O3/c1-3-18(2)21(25-22(28)19-10-6-4-7-11-19)24(30)27-16-14-26(15-17-27)23(29)20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,25,28)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.82688  SlogP: 2.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144258  Sterimol/B1: 2.31178  Sterimol/B2: 3.08573  Sterimol/B3: 6.51817
  Sterimol/B4: 8.51785  Sterimol/L: 19.5403 
 
 Surface and Volume Properties
  Accessible surface: 697.252  Positive charged surface: 430.803  Negative charged surface: 266.449  Volume: 405.375
  Hydrophobic surface: 583.041  Hydrophilic surface: 114.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.