MMsINC Database Search


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MMsINC code: MMs00929064

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(CCCC(=O)NC1CCCC1)C1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1239 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.40779	SlogP: 2.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0215742	Sterimol/B1: 3.03232	Sterimol/B2: 3.35208	Sterimol/B3: 3.67251
Sterimol/B4: 7.38097	Sterimol/L: 19.098

Surface and Volume Properties
Accessible surface: 620.359	Positive charged surface: 442.589	Negative charged surface: 177.77	Volume: 327.125
Hydrophobic surface: 535.709	Hydrophilic surface: 84.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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.