MMsINC Database Search


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MMsINC code: MMs00991630

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)N(CCC)CCC

InChI:

InChI=1/C19H24N2O2/c1-3-12-20(13-4-2)18(22)15-21-14-8-11-17(21)19(23)16-9-6-5-7-10-16/h5-11,14H,3-4,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8929 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.07238	SlogP: 3.6341	Reactive groups: 0

Topological Properties
Globularity: 0.146566	Sterimol/B1: 2.40169	Sterimol/B2: 2.9329	Sterimol/B3: 5.42549
Sterimol/B4: 9.1274	Sterimol/L: 15.5711

Surface and Volume Properties
Accessible surface: 598.619	Positive charged surface: 376.219	Negative charged surface: 222.4	Volume: 326
Hydrophobic surface: 496.468	Hydrophilic surface: 102.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.