MMsINC Database Search


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MMsINC code: MMs01089227

Type: Ionized
Formula: C₂₁H₂₅N₂O₃+

SMILES:

Oc1ccc2n(C)c(-c3ccccc3)c(c2c1C[NH+](C)C)C(OCC)=O

InChI:

InChI=1/C21H24N2O3/c1-5-26-21(25)19-18-15(13-22(2)3)17(24)12-11-16(18)23(4)20(19)14-9-7-6-8-10-14/h6-12,24H,5,13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4865 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -4.15802	SlogP: 2.9977	Reactive groups: 0

Topological Properties
Globularity: 0.10967	Sterimol/B1: 2.3816	Sterimol/B2: 2.57433	Sterimol/B3: 4.59867
Sterimol/B4: 10.0476	Sterimol/L: 14.3264

Surface and Volume Properties
Accessible surface: 588.978	Positive charged surface: 423.635	Negative charged surface: 162.187	Volume: 358.75
Hydrophobic surface: 470.162	Hydrophilic surface: 118.816

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:

MMs01089226
CHEMSTAR-ZINC04044736