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IBS-ZINC02340790

 MMsINC code: MMs01837244
Type: Neutral
Formula: C25H26N2O3
SMILES:   O\1c2c(ccc(O)c2CN2CC(CC(C2)C)C)C(=O)/C/1=C/c1c2c([nH]c1)cccc
2
InChI:   InChI=1/C25H26N2O3/c1-15-9-16(2)13-27(12-15)14-20-22(28)8-7-19-24(29)23(30-25(19)20)10-17-11-26-21-6-4-3-5-18(17)21/h3-8,10-11,15-16,26,28H,9,12-14H2,1-2H3/b23-10+/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.50558  SlogP: 5.234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651129  Sterimol/B1: 2.20171  Sterimol/B2: 4.51979  Sterimol/B3: 5.83877
  Sterimol/B4: 7.3075  Sterimol/L: 18.1847 
 
 Surface and Volume Properties
  Accessible surface: 676.189  Positive charged surface: 445.11  Negative charged surface: 225.507  Volume: 392.875
  Hydrophobic surface: 525.388  Hydrophilic surface: 150.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01837245
IBS-ZINC02340790