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MMsINC code: MMs01990655

Type: Ionized
Formula: C₂₁H₂₉N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)C1CCCCC1)CCCC(=O)[O-]

InChI:

InChI=1/C21H30N2O3/c24-20(7-4-8-21(25)26)23-15-13-22(14-16-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h9-12,17H,1-8,13-16H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3238 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -4.69759	SlogP: 2.3031	Reactive groups: 0

Topological Properties
Globularity: 0.0322599	Sterimol/B1: 2.40719	Sterimol/B2: 2.52447	Sterimol/B3: 4.25853
Sterimol/B4: 5.38383	Sterimol/L: 22.2311

Surface and Volume Properties
Accessible surface: 663.631	Positive charged surface: 475.841	Negative charged surface: 187.79	Volume: 364.5
Hydrophobic surface: 520.375	Hydrophilic surface: 143.256

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:

MMs01990654
IFLAB-ZINC02457542