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MMsINC code: MMs00883647

Type: Neutral
Formula: C₂₀H₂₀N₃O₂+

SMILES:

O1c2cc(ccc2OC1)-c1[nH]c2[n+](c1)c1c(n2CCCC)cccc1

InChI:

InChI=1/C20H19N3O2/c1-2-3-10-22-16-6-4-5-7-17(16)23-12-15(21-20(22)23)14-8-9-18-19(11-14)25-13-24-18/h4-9,11-12H,2-3,10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3665 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -5.75557	SlogP: 4.1703	Reactive groups: 0

Topological Properties
Globularity: 0.034239	Sterimol/B1: 2.12921	Sterimol/B2: 2.33214	Sterimol/B3: 4.27511
Sterimol/B4: 10.3114	Sterimol/L: 16.6284

Surface and Volume Properties
Accessible surface: 607.7	Positive charged surface: 421.046	Negative charged surface: 186.654	Volume: 325.125
Hydrophobic surface: 458.516	Hydrophilic surface: 149.184

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

MMs00883648
CHEMDIV-ZINC02604842