MMsINC Database Search


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MMsINC code: MMs01148396

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

o1c2cc(n(c2cc1C)Cc1ccccc1)C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4343 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.56078	SlogP: 4.38732	Reactive groups: 0

Topological Properties
Globularity: 0.0558876	Sterimol/B1: 2.67937	Sterimol/B2: 4.40846	Sterimol/B3: 5.30689
Sterimol/B4: 6.97971	Sterimol/L: 16.8802

Surface and Volume Properties
Accessible surface: 599.976	Positive charged surface: 385.617	Negative charged surface: 214.359	Volume: 321.75
Hydrophobic surface: 520.995	Hydrophilic surface: 78.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.