MMsINC Database Search


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MMsINC code: MMs01635569

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1NC(=O)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H20N2O2/c1-13-7-9-18(23-2)17(11-13)21-19(22)10-8-14-12-20-16-6-4-3-5-15(14)16/h3-7,9,11-12,20H,8,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5961 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.11246	SlogP: 4.05619	Reactive groups: 0

Topological Properties
Globularity: 0.0721703	Sterimol/B1: 2.05708	Sterimol/B2: 3.87652	Sterimol/B3: 4.66692
Sterimol/B4: 8.80619	Sterimol/L: 16.7627

Surface and Volume Properties
Accessible surface: 592.29	Positive charged surface: 396.104	Negative charged surface: 191.546	Volume: 309.375
Hydrophobic surface: 502.943	Hydrophilic surface: 89.347

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.