MMsINC Database Search


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MMsINC code: MMs03810724

Type: Neutral
Formula: C₂₆H₃₆N₂O₂

SMILES:

Oc1c(cc(cc1/C(=N\N=C(/CCCC)\c1cc(cc(C)c1O)C)/CCCC)C)C

InChI:

InChI=1/C26H36N2O2/c1-7-9-11-23(21-15-17(3)13-19(5)25(21)29)27-28-24(12-10-8-2)22-16-18(4)14-20(6)26(22)30/h13-16,29-30H,7-12H2,1-6H3/b27-23-,28-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.24 kcal/mol

Physical Properties
Molecular Weight: 408.586 g/mol	logS: -7.11452	SlogP: 6.90528	Reactive groups: 0

Topological Properties
Globularity: 0.269072	Sterimol/B1: 2.39933	Sterimol/B2: 2.48469	Sterimol/B3: 7.25675
Sterimol/B4: 10.98	Sterimol/L: 14.731

Surface and Volume Properties
Accessible surface: 781.402	Positive charged surface: 542.211	Negative charged surface: 239.191	Volume: 444.5
Hydrophobic surface: 668.653	Hydrophilic surface: 112.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.