MMsINC Database Search


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MMsINC code: MMs03406741

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)CC(\C=C\C)CC(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H24N2O3/c1-3-6-14(12-19(23)24-2)11-18(22)20-10-9-15-13-21-17-8-5-4-7-16(15)17/h3-8,13-14,21H,9-12H2,1-2H3,(H,20,22)/b6-3+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8087 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.2644	SlogP: 2.97207	Reactive groups: 1

Topological Properties
Globularity: 0.0704049	Sterimol/B1: 1.9998	Sterimol/B2: 2.80261	Sterimol/B3: 5.18317
Sterimol/B4: 7.53237	Sterimol/L: 19.601

Surface and Volume Properties
Accessible surface: 647.389	Positive charged surface: 466.882	Negative charged surface: 175.413	Volume: 335
Hydrophobic surface: 529.141	Hydrophilic surface: 118.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.