MMsINC Database Search


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MMsINC code: MMs00108265

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

Oc1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C20H22N2O3/c1-5-25-20(24)19-13(2)22(18-11-10-16(23)12-17(18)19)15-8-6-14(7-9-15)21(3)4/h6-12,23H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.548 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.98044	SlogP: 3.88722	Reactive groups: 0

Topological Properties
Globularity: 0.0574144	Sterimol/B1: 2.2445	Sterimol/B2: 2.59366	Sterimol/B3: 4.66267
Sterimol/B4: 9.12986	Sterimol/L: 17.0242

Surface and Volume Properties
Accessible surface: 624.938	Positive charged surface: 426.798	Negative charged surface: 192.637	Volume: 337
Hydrophobic surface: 513.356	Hydrophilic surface: 111.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.