MMsINC Database Search


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MMsINC code: MMs02956490

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NC(=O)NC(Cc1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C19H22N2O2/c1-2-18(22)21-19(23)20-17(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8025 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.85951	SlogP: 3.07614	Reactive groups: 0

Topological Properties
Globularity: 0.142572	Sterimol/B1: 2.37569	Sterimol/B2: 3.30933	Sterimol/B3: 4.20401
Sterimol/B4: 8.96265	Sterimol/L: 13.1769

Surface and Volume Properties
Accessible surface: 575.318	Positive charged surface: 368.629	Negative charged surface: 206.688	Volume: 317.5
Hydrophobic surface: 501.536	Hydrophilic surface: 73.782

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.