MMsINC Database Search


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MMsINC code: MMs01384498

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NNC(=C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H22N2O2/c1-13(14-5-9-16(10-6-14)19(2,3)4)20-21-18(23)15-7-11-17(22)12-8-15/h5-12,20,22H,1H2,2-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.896 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.21561	SlogP: 3.595	Reactive groups: 1

Topological Properties
Globularity: 0.0180726	Sterimol/B1: 2.37312	Sterimol/B2: 4.11524	Sterimol/B3: 4.46069
Sterimol/B4: 4.87594	Sterimol/L: 19.3075

Surface and Volume Properties
Accessible surface: 587.448	Positive charged surface: 327.774	Negative charged surface: 259.674	Volume: 316
Hydrophobic surface: 396.519	Hydrophilic surface: 190.929

Pharmacophoric Properties
Hydrogen bond donors: 3	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.