MMsINC Database Search


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MMsINC code: MMs01738642

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N1c2c(cccc2)C(NC(=O)C)CC1C)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-13-12-17(20-14(2)22)16-10-6-7-11-18(16)21(13)19(23)15-8-4-3-5-9-15/h3-11,13,17H,12H2,1-2H3,(H,20,22)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.062 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.08019	SlogP: 3.3983	Reactive groups: 0

Topological Properties
Globularity: 0.0894046	Sterimol/B1: 2.22335	Sterimol/B2: 3.2917	Sterimol/B3: 3.31068
Sterimol/B4: 8.78266	Sterimol/L: 15.3428

Surface and Volume Properties
Accessible surface: 523.013	Positive charged surface: 318.76	Negative charged surface: 204.253	Volume: 301.25
Hydrophobic surface: 439.616	Hydrophilic surface: 83.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.