MMsINC Database Search


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MMsINC code: MMs02345906

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)=171.497 kcal/mol

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

Topological Properties
Globularity: 0.0345482	Sterimol/B1: 3.4477	Sterimol/B2: 3.60999	Sterimol/B3: 4.10057
Sterimol/B4: 5.07477	Sterimol/L: 19.9994

Surface and Volume Properties
Accessible surface: 616.593	Positive charged surface: 429.555	Negative charged surface: 187.038	Volume: 338.625
Hydrophobic surface: 500.056	Hydrophilic surface: 116.537

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.