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MMsINC code: MMs01779712

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(CCC[NH+](C)C)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C14H19NO2/c1-15(2)11-6-12-17-14(16)10-9-13-7-4-3-5-8-13/h3-5,7-10H,6,11-12H2,1-2H3/p+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3145 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.3477	SlogP: 0.7776	Reactive groups: 0

Topological Properties
Globularity: 0.027906	Sterimol/B1: 2.49018	Sterimol/B2: 4.0562	Sterimol/B3: 4.12947
Sterimol/B4: 4.1422	Sterimol/L: 18.0334

Surface and Volume Properties
Accessible surface: 524.75	Positive charged surface: 382.368	Negative charged surface: 142.382	Volume: 255.625
Hydrophobic surface: 423.317	Hydrophilic surface: 101.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01779711
IBS-ZINC01883394