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MMsINC code: MMs02278155

Type: Neutral
Formula: C₂₇H₃₇NO₂

SMILES:

O(CCN(CC)CC)c1ccc(cc1)/C(=C\c1ccc(OC)cc1)/C1CCCCC1

InChI:

InChI=1/C27H37NO2/c1-4-28(5-2)19-20-30-26-17-13-24(14-18-26)27(23-9-7-6-8-10-23)21-22-11-15-25(29-3)16-12-22/h11-18,21,23H,4-10,19-20H2,1-3H3/b27-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.401 kcal/mol

Physical Properties
Molecular Weight: 407.598 g/mol	logS: -7.71659	SlogP: 6.5367	Reactive groups: 0

Topological Properties
Globularity: 0.0572188	Sterimol/B1: 2.38496	Sterimol/B2: 5.24562	Sterimol/B3: 5.31284
Sterimol/B4: 5.49039	Sterimol/L: 22.1454

Surface and Volume Properties
Accessible surface: 756.371	Positive charged surface: 560.55	Negative charged surface: 195.821	Volume: 441
Hydrophobic surface: 699.176	Hydrophilic surface: 57.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs02278156
NCID-ZINC01634099