MMsINC Database Search


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MMsINC code: MMs02175528

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc(NC(C)C=2C(=O)N(c3c(cccc3)C=2O)CC)ccc1

InChI:

InChI=1/C20H22N2O3/c1-4-22-17-11-6-5-10-16(17)19(23)18(20(22)24)13(2)21-14-8-7-9-15(12-14)25-3/h5-13,21,23H,4H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1361 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.08847	SlogP: 3.8314	Reactive groups: 0

Topological Properties
Globularity: 0.0909693	Sterimol/B1: 2.47692	Sterimol/B2: 3.76076	Sterimol/B3: 4.50017
Sterimol/B4: 7.79962	Sterimol/L: 17.2423

Surface and Volume Properties
Accessible surface: 598.886	Positive charged surface: 392.644	Negative charged surface: 206.242	Volume: 331.5
Hydrophobic surface: 492.705	Hydrophilic surface: 106.181

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.