MMsINC Database Search


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MMsINC code: MMs01059893

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C19H24N2O3/c1-13-14(2)20(3)17-5-4-15(12-16(13)17)18(22)21-8-6-19(7-9-21)23-10-11-24-19/h4-5,12H,6-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3327 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.12525	SlogP: 3.13344	Reactive groups: 0

Topological Properties
Globularity: 0.0641162	Sterimol/B1: 2.08273	Sterimol/B2: 2.52737	Sterimol/B3: 4.44351
Sterimol/B4: 7.60084	Sterimol/L: 15.8594

Surface and Volume Properties
Accessible surface: 579.382	Positive charged surface: 427.091	Negative charged surface: 147.185	Volume: 326.125
Hydrophobic surface: 526.135	Hydrophilic surface: 53.247

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.