MMsINC Database Search


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MMsINC code: MMs01424873

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccccc1NC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.951 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.84031	SlogP: 4.13787	Reactive groups: 0

Topological Properties
Globularity: 0.0805164	Sterimol/B1: 2.44357	Sterimol/B2: 3.78409	Sterimol/B3: 4.49153
Sterimol/B4: 6.76846	Sterimol/L: 17.3974

Surface and Volume Properties
Accessible surface: 596.874	Positive charged surface: 399.028	Negative charged surface: 193.615	Volume: 310.125
Hydrophobic surface: 505.221	Hydrophilic surface: 91.653

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.