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AURORAFEINCHEMIE-ZINC04073296

 MMsINC code: MMs00466305
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(C(C)c2ccccc2)C1=O)C
InChI:   InChI=1/C24H25N3O3/c1-15(16-7-5-4-6-8-16)26-14-21(28)27-12-11-18-19-13-17(30-3)9-10-20(19)25-22(18)24(27,2)23(26)29/h4-10,13,15,25H,11-12,14H2,1-3H3/t15-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.73983  SlogP: 3.78677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136926  Sterimol/B1: 2.93203  Sterimol/B2: 4.6349  Sterimol/B3: 5.55303
  Sterimol/B4: 6.58698  Sterimol/L: 17.1663 
 
 Surface and Volume Properties
  Accessible surface: 643.9  Positive charged surface: 413.091  Negative charged surface: 225.344  Volume: 387.875
  Hydrophobic surface: 537.165  Hydrophilic surface: 106.735
 
 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.