MMsINC Database Search


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MMsINC code: MMs03154168

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1cccc(CNc2ncc(n2C)-c2ccc(OCC)cc2)c1O

InChI:

InChI=1/C20H23N3O3/c1-4-26-16-10-8-14(9-11-16)17-13-22-20(23(17)2)21-12-15-6-5-7-18(25-3)19(15)24/h5-11,13,24H,4,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4535 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.51041	SlogP: 4.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0294809	Sterimol/B1: 3.35332	Sterimol/B2: 3.86347	Sterimol/B3: 4.07869
Sterimol/B4: 4.9043	Sterimol/L: 21.8125

Surface and Volume Properties
Accessible surface: 663.819	Positive charged surface: 482.977	Negative charged surface: 180.842	Volume: 348.75
Hydrophobic surface: 541.139	Hydrophilic surface: 122.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.