MMsINC Database Search


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MMsINC code: MMs03243034

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O(C(n1nnc2c1cccc2)c1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C19H17N3O/c1-2-23-19(22-18-13-6-5-12-17(18)20-21-22)16-11-7-9-14-8-3-4-10-15(14)16/h3-13,19H,2H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.894 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.04703	SlogP: 4.2634	Reactive groups: 0

Topological Properties
Globularity: 0.238144	Sterimol/B1: 2.07972	Sterimol/B2: 2.62003	Sterimol/B3: 5.35807
Sterimol/B4: 9.71408	Sterimol/L: 12.1551

Surface and Volume Properties
Accessible surface: 536.901	Positive charged surface: 294.475	Negative charged surface: 232.939	Volume: 300.5
Hydrophobic surface: 462.556	Hydrophilic surface: 74.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.