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AURORAFEINCHEMIE-ZINC05352773

 MMsINC code: MMs00474887
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(C(=O)C(NC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C(CC)C)C
InChI:   InChI=1/C25H33N3O3/c1-4-19(2)22(24(29)31-3)26-25(30)28-17-15-27(16-18-28)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,26,30)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.73501  SlogP: 3.7864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111118  Sterimol/B1: 2.46502  Sterimol/B2: 4.38114  Sterimol/B3: 6.68741
  Sterimol/B4: 6.78962  Sterimol/L: 17.4348 
 
 Surface and Volume Properties
  Accessible surface: 726.924  Positive charged surface: 507.889  Negative charged surface: 219.034  Volume: 431.375
  Hydrophobic surface: 637.88  Hydrophilic surface: 89.044
 
 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


MMs00474888
AURORAFEINCHEMIE-ZINC05352773