MMsINC Database Search


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MMsINC code: MMs02321452

Type: Ionized
Formula: C₂₀H₂₀NO₂+

SMILES:

O(C(=O)c1ccccc1)c1ccc2c(cccc2)c1C[NH+](C)C

InChI:

InChI=1/C20H19NO2/c1-21(2)14-18-17-11-7-6-8-15(17)12-13-19(18)23-20(22)16-9-4-3-5-10-16/h3-13H,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1282 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -5.22388	SlogP: 2.9699	Reactive groups: 0

Topological Properties
Globularity: 0.0668513	Sterimol/B1: 2.0812	Sterimol/B2: 2.69704	Sterimol/B3: 3.7018
Sterimol/B4: 8.48391	Sterimol/L: 16.4492

Surface and Volume Properties
Accessible surface: 550.972	Positive charged surface: 353.896	Negative charged surface: 190.143	Volume: 314.625
Hydrophobic surface: 498.302	Hydrophilic surface: 52.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02321451
NCID-ZINC01688830