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MMsINC code: MMs02847325

Type: Ionized
Formula: C₁₉H₂₅N₂O₄+

SMILES:

O(CC(O)C[NH2+]CCOc1ccc(cc1)C(=O)N)c1ccccc1C

InChI:

InChI=1/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8599 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -3.23258	SlogP: 0.47602	Reactive groups: 0

Topological Properties
Globularity: 0.0253793	Sterimol/B1: 2.43637	Sterimol/B2: 2.54328	Sterimol/B3: 4.31809
Sterimol/B4: 7.75209	Sterimol/L: 21.5024

Surface and Volume Properties
Accessible surface: 657.253	Positive charged surface: 453.138	Negative charged surface: 204.115	Volume: 346
Hydrophobic surface: 492.24	Hydrophilic surface: 165.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02847324
PUBCHEM-ZINC02007885