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MMsINC code: MMs00994300

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

o1c2c(c(C(=O)Nc3ccccc3C)c1C)c(CN(CC=C)CC=C)c(O)cc2

InChI:

InChI=1/C24H26N2O3/c1-5-13-26(14-6-2)15-18-20(27)11-12-21-23(18)22(17(4)29-21)24(28)25-19-10-8-7-9-16(19)3/h5-12,27H,1-2,13-15H2,3-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.926 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.77602	SlogP: 5.44794	Reactive groups: 0

Topological Properties
Globularity: 0.249722	Sterimol/B1: 2.26511	Sterimol/B2: 5.74856	Sterimol/B3: 6.83241
Sterimol/B4: 6.94091	Sterimol/L: 13.074

Surface and Volume Properties
Accessible surface: 633.777	Positive charged surface: 376.965	Negative charged surface: 252.619	Volume: 393
Hydrophobic surface: 505.495	Hydrophilic surface: 128.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules

MMs00994301
CHEMDIV-ZINC05182766