MMsINC Database Search


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MMsINC code: MMs00111212

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C=1N(c2n(C=1)c1c(n2)cccc1)CCO

InChI:

InChI=1/C19H19N3O3/c1-24-17-8-7-13(11-18(17)25-2)16-12-22-15-6-4-3-5-14(15)20-19(22)21(16)9-10-23/h3-8,11-12,23H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.362 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.38082	SlogP: 2.8214	Reactive groups: 0

Topological Properties
Globularity: 0.10274	Sterimol/B1: 2.524	Sterimol/B2: 4.65579	Sterimol/B3: 5.81868
Sterimol/B4: 5.90168	Sterimol/L: 17.7184

Surface and Volume Properties
Accessible surface: 591.959	Positive charged surface: 430.561	Negative charged surface: 161.398	Volume: 321.125
Hydrophobic surface: 490.331	Hydrophilic surface: 101.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.