MMsINC Database Search


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MMsINC code: MMs01425215

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O2/c1-23-16-9-6-14(7-10-16)12-21-19(22)11-8-15-13-20-18-5-3-2-4-17(15)18/h2-7,9-10,13,20H,8,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6946 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.58258	SlogP: 3.69187	Reactive groups: 0

Topological Properties
Globularity: 0.0536379	Sterimol/B1: 2.61579	Sterimol/B2: 2.86256	Sterimol/B3: 4.5807
Sterimol/B4: 6.16718	Sterimol/L: 18.5111

Surface and Volume Properties
Accessible surface: 607.618	Positive charged surface: 399.883	Negative charged surface: 203.452	Volume: 311.375
Hydrophobic surface: 497.55	Hydrophilic surface: 110.068

Pharmacophoric Properties
Hydrogen bond donors: 2	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.