MMsINC Database Search


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MMsINC code: MMs01998080

Type: Ionized
Formula: C₁₉H₂₆NO₃+

SMILES:

O(CC(O)C[NH+](Cc1ccccc1)CCO)c1ccccc1C

InChI:

InChI=1/C19H25NO3/c1-16-7-5-6-10-19(16)23-15-18(22)14-20(11-12-21)13-17-8-3-2-4-9-17/h2-10,18,21-22H,11-15H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2853 kcal/mol

Physical Properties
Molecular Weight: 316.421 g/mol	logS: -2.83205	SlogP: 1.07852	Reactive groups: 0

Topological Properties
Globularity: 0.117806	Sterimol/B1: 3.39553	Sterimol/B2: 4.33263	Sterimol/B3: 5.04081
Sterimol/B4: 7.32594	Sterimol/L: 14.8489

Surface and Volume Properties
Accessible surface: 610.345	Positive charged surface: 429.927	Negative charged surface: 180.419	Volume: 334.25
Hydrophobic surface: 540.594	Hydrophilic surface: 69.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01998079
IFLAB-ZINC02710203