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PUBCHEM-ZINC05564189

 MMsINC code: MMs03308070
Type: Neutral
Formula: C25H30N2O3
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCN(CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O3/c1-4-26(5-2)16-9-17-27-22(19-14-12-18(3)13-15-19)21(24(29)25(27)30)23(28)20-10-7-6-8-11-20/h6-8,10-15,21-22H,4-5,9,16-17H2,1-3H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.98894  SlogP: 3.77392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706117  Sterimol/B1: 2.60979  Sterimol/B2: 3.40952  Sterimol/B3: 4.21496
  Sterimol/B4: 9.15693  Sterimol/L: 18.4831 
 
 Surface and Volume Properties
  Accessible surface: 692.957  Positive charged surface: 424.075  Negative charged surface: 268.882  Volume: 413.125
  Hydrophobic surface: 551.074  Hydrophilic surface: 141.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03308071
PUBCHEM-ZINC05564189