MMsINC Database Search


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MMsINC code: MMs00084445

Type: Ionized
Formula: C₁₉H₂₂NO₃+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)c(OC)ccc4)C

InChI:

InChI=1/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2341 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -3.76487	SlogP: 1.83984	Reactive groups: 0

Topological Properties
Globularity: 0.0984539	Sterimol/B1: 2.0953	Sterimol/B2: 3.17669	Sterimol/B3: 3.78788
Sterimol/B4: 10.9086	Sterimol/L: 12.6614

Surface and Volume Properties
Accessible surface: 544.684	Positive charged surface: 430.958	Negative charged surface: 106.586	Volume: 312.25
Hydrophobic surface: 479.978	Hydrophilic surface: 64.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00084444
ASINEX-ZINC00174790