MMsINC Database Search


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MMsINC code: MMs01817070

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)CCC)CCCC)C

InChI:

InChI=1/C19H26N2O2/c1-4-6-10-21(18(22)7-5-2)13-16-12-15-9-8-14(3)11-17(15)20-19(16)23/h8-9,11-12H,4-7,10,13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9836 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.53383	SlogP: 3.75932	Reactive groups: 0

Topological Properties
Globularity: 0.0729708	Sterimol/B1: 2.0958	Sterimol/B2: 3.39378	Sterimol/B3: 4.17492
Sterimol/B4: 9.30121	Sterimol/L: 16.779

Surface and Volume Properties
Accessible surface: 606.8	Positive charged surface: 419.477	Negative charged surface: 187.323	Volume: 328.5
Hydrophobic surface: 480.528	Hydrophilic surface: 126.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.