MMsINC Database Search


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MMsINC code: MMs02619973

Type: Neutral
Formula: C₁₉H₁₈N₃O₂+

SMILES:

O1c2cc(ccc2OC1)-c1[nH]c2[n+](c1)c1c(n2CCC)cccc1

InChI:

InChI=1/C19H17N3O2/c1-2-9-21-15-5-3-4-6-16(15)22-11-14(20-19(21)22)13-7-8-17-18(10-13)24-12-23-17/h3-8,10-11H,2,9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3901 kcal/mol

Physical Properties
Molecular Weight: 320.372 g/mol	logS: -5.24035	SlogP: 3.7802	Reactive groups: 0

Topological Properties
Globularity: 0.0211833	Sterimol/B1: 2.16004	Sterimol/B2: 2.51544	Sterimol/B3: 3.21476
Sterimol/B4: 9.70146	Sterimol/L: 16.5281

Surface and Volume Properties
Accessible surface: 569.015	Positive charged surface: 387.746	Negative charged surface: 181.269	Volume: 308
Hydrophobic surface: 423.072	Hydrophilic surface: 145.943

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