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AURORAFEINCHEMIE-ZINC05429290

 MMsINC code: MMs00475348
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(C(=O)C(NC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C(C)C)C
InChI:   InChI=1/C24H31N3O3/c1-18(2)21(23(28)30-3)25-24(29)27-16-14-26(15-17-27)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-22H,14-17H2,1-3H3,(H,25,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -4.21979  SlogP: 3.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862337  Sterimol/B1: 2.91015  Sterimol/B2: 3.70866  Sterimol/B3: 5.55677
  Sterimol/B4: 7.57952  Sterimol/L: 18.2382 
 
 Surface and Volume Properties
  Accessible surface: 699.643  Positive charged surface: 492.577  Negative charged surface: 207.066  Volume: 415
  Hydrophobic surface: 608.324  Hydrophilic surface: 91.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00475349
AURORAFEINCHEMIE-ZINC05429290