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MMsINC code: MMs02345908

Type: Tautomer
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cc(N2CCN(CC2)\C=C\C(O)c2ccccc2O)ccc1

InChI:

InChI=1/C20H24N2O3/c1-25-17-6-4-5-16(15-17)22-13-11-21(12-14-22)10-9-20(24)18-7-2-3-8-19(18)23/h2-10,15,20,23-24H,11-14H2,1H3/b10-9-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.389 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -2.88538	SlogP: 2.8656	Reactive groups: 0

Topological Properties
Globularity: 0.0867434	Sterimol/B1: 3.31679	Sterimol/B2: 3.47425	Sterimol/B3: 4.57102
Sterimol/B4: 6.24473	Sterimol/L: 17.9714

Surface and Volume Properties
Accessible surface: 599.447	Positive charged surface: 419.213	Negative charged surface: 180.233	Volume: 339.125
Hydrophobic surface: 501.72	Hydrophilic surface: 97.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02345907
NCID-ZINC01721020