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MMsINC code: MMs02715429

Type: Ionized
Formula: C₂₁H₂₄N₃O₃-

SMILES:

O=C(Nc1ccc(N2CCN(CC2)c2cc(ccc2)C)cc1)CCC(=O)[O-]

InChI:

InChI=1/C21H25N3O3/c1-16-3-2-4-19(15-16)24-13-11-23(12-14-24)18-7-5-17(6-8-18)22-20(25)9-10-21(26)27/h2-8,15H,9-14H2,1H3,(H,22,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.191 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -3.87902	SlogP: 1.79022	Reactive groups: 0

Topological Properties
Globularity: 0.0270331	Sterimol/B1: 2.30612	Sterimol/B2: 2.33233	Sterimol/B3: 4.09581
Sterimol/B4: 5.85368	Sterimol/L: 22.6791

Surface and Volume Properties
Accessible surface: 660.829	Positive charged surface: 425.085	Negative charged surface: 235.744	Volume: 366
Hydrophobic surface: 499.456	Hydrophilic surface: 161.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02715428
PUBCHEM-ZINC00627262