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MMsINC code: MMs01990463

Type: Ionized
Formula: C₂₀H₂₁N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(C)c(cc1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H22N2O3/c1-14-6-7-18(12-15(14)2)21-8-10-22(11-9-21)19(23)16-4-3-5-17(13-16)20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9627 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -4.4733	SlogP: 1.62934	Reactive groups: 0

Topological Properties
Globularity: 0.0823049	Sterimol/B1: 2.70469	Sterimol/B2: 3.79675	Sterimol/B3: 5.0089
Sterimol/B4: 5.91837	Sterimol/L: 17.5725

Surface and Volume Properties
Accessible surface: 601.647	Positive charged surface: 360.357	Negative charged surface: 241.29	Volume: 334
Hydrophobic surface: 470.447	Hydrophilic surface: 131.2

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

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Parent related molecule:

MMs01990462
IFLAB-ZINC02457348