MMsINC Database Search


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MMsINC code: MMs00878261

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

o1nc(c2CCc3c(-c12)cccc3)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C19H22N2O2/c1-12-6-5-7-13(2)21(12)19(22)17-16-11-10-14-8-3-4-9-15(14)18(16)23-20-17/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.551 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.56039	SlogP: 3.84324	Reactive groups: 0

Topological Properties
Globularity: 0.0574231	Sterimol/B1: 2.22671	Sterimol/B2: 2.86954	Sterimol/B3: 5.20429
Sterimol/B4: 5.99707	Sterimol/L: 15.8827

Surface and Volume Properties
Accessible surface: 539.845	Positive charged surface: 369.266	Negative charged surface: 170.579	Volume: 305.75
Hydrophobic surface: 475.915	Hydrophilic surface: 63.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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.