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MMsINC code: MMs00309301

Type: Ionized
Formula: C₁₉H₂₇N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)C1C2CC(C1)CC2

InChI:

InChI=1/C19H26N2O2/c1-23-17-4-2-3-16(13-17)19(22)21-9-7-20(8-10-21)18-12-14-5-6-15(18)11-14/h2-4,13-15,18H,5-12H2,1H3/p+1/t14-,15+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.254 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -3.06861	SlogP: 1.2245	Reactive groups: 0

Topological Properties
Globularity: 0.0725986	Sterimol/B1: 2.28386	Sterimol/B2: 3.24832	Sterimol/B3: 4.60825
Sterimol/B4: 7.07741	Sterimol/L: 17.2895

Surface and Volume Properties
Accessible surface: 582.899	Positive charged surface: 453.91	Negative charged surface: 128.989	Volume: 327
Hydrophobic surface: 527.251	Hydrophilic surface: 55.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00309300
ASINEX-ZINC04133599