MMsINC Database Search


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MMsINC code: MMs00534173

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O(CCNC(=O)c1ccccc1N)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H24N2O2/c1-19(2,3)14-8-10-15(11-9-14)23-13-12-21-18(22)16-6-4-5-7-17(16)20/h4-11H,12-13,20H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9608 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -5.11619	SlogP: 3.3751	Reactive groups: 0

Topological Properties
Globularity: 0.0389232	Sterimol/B1: 2.45287	Sterimol/B2: 4.61256	Sterimol/B3: 4.83681
Sterimol/B4: 4.86213	Sterimol/L: 18.315

Surface and Volume Properties
Accessible surface: 603.014	Positive charged surface: 397.966	Negative charged surface: 205.048	Volume: 322.375
Hydrophobic surface: 465.782	Hydrophilic surface: 137.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.