MMsINC Database Search


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MMsINC code: MMs03450558

Type: Ionized
Formula: C₂₀H₁₉N₂O₃+

SMILES:

Oc1ccc2n(c3c(c2c1C[NH+](C)C)C(=O)c1c(cccc1)C3=O)C

InChI:

InChI=1/C20H18N2O3/c1-21(2)10-13-15(23)9-8-14-16(13)17-18(22(14)3)20(25)12-7-5-4-6-11(12)19(17)24/h4-9,23H,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.142 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -3.70694	SlogP: 1.9294	Reactive groups: 0

Topological Properties
Globularity: 0.056263	Sterimol/B1: 2.2116	Sterimol/B2: 3.36776	Sterimol/B3: 3.50792
Sterimol/B4: 9.75898	Sterimol/L: 14.379

Surface and Volume Properties
Accessible surface: 546.3	Positive charged surface: 388.007	Negative charged surface: 155.196	Volume: 320.25
Hydrophobic surface: 420.499	Hydrophilic surface: 125.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03450557
PUBCHEM-ZINC05932644