MMsINC Database Search


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MMsINC code: MMs00173385

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)Cn1c2c(cccc2CC)c(c1)C#N

InChI:

InChI=1/C21H19N3O3/c1-2-15-4-3-5-17-16(9-22)11-24(21(15)17)12-20(25)23-10-14-6-7-18-19(8-14)27-13-26-18/h3-8,11H,2,10,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2801 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.49098	SlogP: 3.65325	Reactive groups: 0

Topological Properties
Globularity: 0.0497724	Sterimol/B1: 2.10122	Sterimol/B2: 2.12308	Sterimol/B3: 4.98785
Sterimol/B4: 8.65912	Sterimol/L: 18.0286

Surface and Volume Properties
Accessible surface: 633.934	Positive charged surface: 385.755	Negative charged surface: 242.218	Volume: 343.625
Hydrophobic surface: 426.499	Hydrophilic surface: 207.435

Pharmacophoric Properties
Hydrogen bond donors: 1	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.