MMsINC Database Search


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MMsINC code: MMs00604513

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1C(CC)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H22N2O2/c1-4-13(2)17-7-5-6-8-18(17)21-19(23)15-9-11-16(12-10-15)20-14(3)22/h5-13H,4H2,1-3H3,(H,20,22)(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2164 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.27045	SlogP: 4.4108	Reactive groups: 0

Topological Properties
Globularity: 0.034636	Sterimol/B1: 2.0572	Sterimol/B2: 2.63835	Sterimol/B3: 4.55199
Sterimol/B4: 9.00873	Sterimol/L: 17.1264

Surface and Volume Properties
Accessible surface: 585.432	Positive charged surface: 350.966	Negative charged surface: 234.467	Volume: 317.625
Hydrophobic surface: 462.33	Hydrophilic surface: 123.102

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

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.