MMsINC Database Search


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MMsINC code: MMs00925213

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(CC(=O)N1CCCCCC1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C19H24N2O3/c1-2-21-16-10-6-5-9-15(16)17(13-18(21)22)24-14-19(23)20-11-7-3-4-8-12-20/h5-6,9-10,13H,2-4,7-8,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1036 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.54532	SlogP: 2.8132	Reactive groups: 0

Topological Properties
Globularity: 0.0472051	Sterimol/B1: 2.50407	Sterimol/B2: 2.53528	Sterimol/B3: 4.62617
Sterimol/B4: 7.79722	Sterimol/L: 15.9709

Surface and Volume Properties
Accessible surface: 587.939	Positive charged surface: 402.874	Negative charged surface: 185.065	Volume: 324.75
Hydrophobic surface: 499.82	Hydrophilic surface: 88.119

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.