MMsINC Database Search


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MMsINC code: MMs01292273

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O1NC(=CC12N(c1c(cccc1)C2(C)C)C)c1ccccc1

InChI:

InChI=1/C19H20N2O/c1-18(2)15-11-7-8-12-17(15)21(3)19(18)13-16(20-22-19)14-9-5-4-6-10-14/h4-13,20H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.973 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.2837	SlogP: 3.6862	Reactive groups: 0

Topological Properties
Globularity: 0.120517	Sterimol/B1: 2.00749	Sterimol/B2: 3.787	Sterimol/B3: 3.94345
Sterimol/B4: 6.93488	Sterimol/L: 16.0863

Surface and Volume Properties
Accessible surface: 522.08	Positive charged surface: 316.324	Negative charged surface: 205.756	Volume: 296.125
Hydrophobic surface: 451.502	Hydrophilic surface: 70.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.