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AURORAFEINCHEMIE-ZINC02618652

 MMsINC code: MMs00455163
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1CCC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-30-23-14-8-5-11-19(23)15-16-24(29)26-22(17-18-9-3-2-4-10-18)25-27-20-12-6-7-13-21(20)28-25/h2-14,22H,15-17H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.37357  SlogP: 4.69974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494683  Sterimol/B1: 2.63655  Sterimol/B2: 4.3546  Sterimol/B3: 6.77162
  Sterimol/B4: 7.17939  Sterimol/L: 17.4412 
 
 Surface and Volume Properties
  Accessible surface: 723.488  Positive charged surface: 450.057  Negative charged surface: 273.431  Volume: 402.625
  Hydrophobic surface: 663.251  Hydrophilic surface: 60.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.