MMsINC Database Search


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MMsINC code: MMs01917361

Type: Ionized
Formula: C₁₉H₂₂NO₃+

SMILES:

O1c2c(cc(C[NH+](CC)CC)c(O)c2C)-c2c(cccc2)C1=O

InChI:

InChI=1/C19H21NO3/c1-4-20(5-2)11-13-10-16-14-8-6-7-9-15(14)19(22)23-18(16)12(3)17(13)21/h6-10,21H,4-5,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1833 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -4.99156	SlogP: 2.59132	Reactive groups: 0

Topological Properties
Globularity: 0.100596	Sterimol/B1: 2.56274	Sterimol/B2: 5.08434	Sterimol/B3: 5.33665
Sterimol/B4: 6.33976	Sterimol/L: 15.56

Surface and Volume Properties
Accessible surface: 554.868	Positive charged surface: 361.863	Negative charged surface: 182.191	Volume: 313.5
Hydrophobic surface: 430.261	Hydrophilic surface: 124.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01917360
IBS-ZINC05047126