MMsINC Database Search


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MMsINC code: MMs01067504

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O3/c1-24-15-10-11-19(25-2)18(12-15)22-20(23)9-5-6-14-13-21-17-8-4-3-7-16(14)17/h3-4,7-8,10-13,21H,5-6,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1105 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.89069	SlogP: 4.14647	Reactive groups: 0

Topological Properties
Globularity: 0.0762853	Sterimol/B1: 2.56402	Sterimol/B2: 4.53059	Sterimol/B3: 4.77909
Sterimol/B4: 9.34811	Sterimol/L: 16.9568

Surface and Volume Properties
Accessible surface: 634.407	Positive charged surface: 455.98	Negative charged surface: 173.927	Volume: 335.75
Hydrophobic surface: 533.141	Hydrophilic surface: 101.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.