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MMsINC code: MMs01990505

Type: Ionized
Formula: C₂₁H₂₃N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(C)c(cc1C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H24N2O3/c1-14-12-16(3)19(13-15(14)2)22-8-10-23(11-9-22)20(24)17-6-4-5-7-18(17)21(25)26/h4-7,12-13H,8-11H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.481 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -4.63377	SlogP: 1.93776	Reactive groups: 0

Topological Properties
Globularity: 0.079967	Sterimol/B1: 3.25507	Sterimol/B2: 4.61381	Sterimol/B3: 4.726
Sterimol/B4: 4.95569	Sterimol/L: 16.9571

Surface and Volume Properties
Accessible surface: 604.219	Positive charged surface: 364.575	Negative charged surface: 239.644	Volume: 349.625
Hydrophobic surface: 500.564	Hydrophilic surface: 103.655

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

MMs01990504
IFLAB-ZINC02457393