MMsINC Database Search


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MMsINC code: MMs01940197

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)\C=C\c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C19H20N2O/c1-14(2)21-18-7-5-4-6-17(18)20-19(21)13-10-15-8-11-16(22-3)12-9-15/h4-14H,1-3H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4786 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.48249	SlogP: 4.8917	Reactive groups: 0

Topological Properties
Globularity: 0.0288597	Sterimol/B1: 2.37291	Sterimol/B2: 2.55425	Sterimol/B3: 4.87556
Sterimol/B4: 7.20093	Sterimol/L: 17.917

Surface and Volume Properties
Accessible surface: 563.728	Positive charged surface: 348.872	Negative charged surface: 214.857	Volume: 306.5
Hydrophobic surface: 493.137	Hydrophilic surface: 70.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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.