MMsINC Database Search


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MMsINC code: MMs00105171

Type: Ionized
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O3/c1-24-18-7-3-16(4-8-18)15-21-11-13-22(14-12-21)20(23)17-5-9-19(25-2)10-6-17/h3-10H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5132 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -3.31602	SlogP: 1.5111	Reactive groups: 0

Topological Properties
Globularity: 0.0649684	Sterimol/B1: 2.23982	Sterimol/B2: 3.79358	Sterimol/B3: 3.80836
Sterimol/B4: 8.57182	Sterimol/L: 18.0032

Surface and Volume Properties
Accessible surface: 631.155	Positive charged surface: 479.773	Negative charged surface: 151.382	Volume: 350.25
Hydrophobic surface: 561.352	Hydrophilic surface: 69.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00105170
ASINEX-ZINC00273203