MMsINC Database Search


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MMsINC code: MMs02421117

Type: Neutral
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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.123 kcal/mol

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

Topological Properties
Globularity: 0.0484953	Sterimol/B1: 2.60789	Sterimol/B2: 3.13079	Sterimol/B3: 5.03432
Sterimol/B4: 5.44637	Sterimol/L: 19.2044

Surface and Volume Properties
Accessible surface: 594.115	Positive charged surface: 411.622	Negative charged surface: 182.493	Volume: 336.625
Hydrophobic surface: 493.458	Hydrophilic surface: 100.657

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

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Ions/Tautomers related molecules: no related molecules available.