MMsINC Database Search


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MMsINC code: MMs00842592

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H24N2O3/c1-20-14-15(16-4-2-3-5-17(16)20)6-7-18(22)21-10-8-19(9-11-21)23-12-13-24-19/h2-5,14H,6-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4306 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -2.59478	SlogP: 2.83557	Reactive groups: 0

Topological Properties
Globularity: 0.089588	Sterimol/B1: 2.51674	Sterimol/B2: 2.70014	Sterimol/B3: 5.62748
Sterimol/B4: 6.59224	Sterimol/L: 16.7384

Surface and Volume Properties
Accessible surface: 599.594	Positive charged surface: 452.516	Negative charged surface: 142.327	Volume: 326
Hydrophobic surface: 539.35	Hydrophilic surface: 60.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.