MMsINC Database Search


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MMsINC code: MMs00066161

Type: Ionized
Formula: C₁₉H₂₀NO₃+

SMILES:

o1cc(c2c1ccc(O)c2C[NH+](C)C)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO3/c1-12-4-6-13(7-5-12)19(22)15-11-23-17-9-8-16(21)14(18(15)17)10-20(2)3/h4-9,11,21H,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5035 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -4.86205	SlogP: 2.58872	Reactive groups: 0

Topological Properties
Globularity: 0.251036	Sterimol/B1: 2.39269	Sterimol/B2: 5.54008	Sterimol/B3: 6.03531
Sterimol/B4: 6.19801	Sterimol/L: 13.2974

Surface and Volume Properties
Accessible surface: 548.236	Positive charged surface: 364.597	Negative charged surface: 182.172	Volume: 311
Hydrophobic surface: 426.766	Hydrophilic surface: 121.47

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

search links for this molecule:

Parent related molecule:

MMs00066160
ASINEX-ZINC00054916