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AURORAFEINCHEMIE-ZINC04083885

 MMsINC code: MMs00467602
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C2CCCC2)C1=O)Cc1ccccc1
InChI:   InChI=1/C25H25N3O3/c29-22-20-19(14-15-8-2-1-3-9-15)27-25(17-12-6-7-13-18(17)26-24(25)31)21(20)23(30)28(22)16-10-4-5-11-16/h1-3,6-9,12-13,16,19-21,27H,4-5,10-11,14H2,(H,26,31)/t19-,20-,21+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.52613  SlogP: 2.90377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271344  Sterimol/B1: 2.87331  Sterimol/B2: 3.5312  Sterimol/B3: 6.05579
  Sterimol/B4: 8.61156  Sterimol/L: 14.7003 
 
 Surface and Volume Properties
  Accessible surface: 632.074  Positive charged surface: 386.56  Negative charged surface: 245.514  Volume: 394
  Hydrophobic surface: 516.137  Hydrophilic surface: 115.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.