MMsINC Database Search


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MMsINC code: MMs01716223

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccccc1CC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3492 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.76213	SlogP: 3.07784	Reactive groups: 0

Topological Properties
Globularity: 0.0594281	Sterimol/B1: 2.48832	Sterimol/B2: 2.69745	Sterimol/B3: 4.22697
Sterimol/B4: 7.46588	Sterimol/L: 16.8914

Surface and Volume Properties
Accessible surface: 598.637	Positive charged surface: 399.314	Negative charged surface: 194.812	Volume: 311.5
Hydrophobic surface: 507.128	Hydrophilic surface: 91.509

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.