MMsINC Database Search


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MMsINC code: MMs02753748

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1ccccc1/C(=N/NC(=O)C1CC1c1ccccc1)/CC

InChI:

InChI=1/C19H20N2O2/c1-2-17(14-10-6-7-11-18(14)22)20-21-19(23)16-12-15(16)13-8-4-3-5-9-13/h3-11,15-16,22H,2,12H2,1H3,(H,21,23)/b20-17-/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.113 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.72725	SlogP: 3.4262	Reactive groups: 0

Topological Properties
Globularity: 0.0977396	Sterimol/B1: 2.08913	Sterimol/B2: 3.5055	Sterimol/B3: 4.80256
Sterimol/B4: 8.0535	Sterimol/L: 16.1564

Surface and Volume Properties
Accessible surface: 600.708	Positive charged surface: 346.48	Negative charged surface: 254.228	Volume: 313.25
Hydrophobic surface: 472.968	Hydrophilic surface: 127.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.