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MMsINC code: MMs03485607

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1\C=C/C(=O)NCC(N(C)C)c1ccccc1

InChI:

InChI=1/C21H26N2O3/c1-23(2)19(16-8-6-5-7-9-16)15-22-21(24)13-11-17-10-12-18(25-3)14-20(17)26-4/h5-14,19H,15H2,1-4H3,(H,22,24)/b13-11-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.545 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -3.80338	SlogP: 3.2316	Reactive groups: 0

Topological Properties
Globularity: 0.140632	Sterimol/B1: 2.52256	Sterimol/B2: 4.73573	Sterimol/B3: 6.49665
Sterimol/B4: 6.83498	Sterimol/L: 16.0318

Surface and Volume Properties
Accessible surface: 646.4	Positive charged surface: 483.583	Negative charged surface: 162.816	Volume: 358.75
Hydrophobic surface: 609.45	Hydrophilic surface: 36.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03485608
PUBCHEM-ZINC06007382