MMsINC Database Search


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MMsINC code: MMs02483589

Type: Ionized
Formula: C₁₉H₂₃N₂O₄+

SMILES:

O=C1N(CCC[NH+](CCO)CCO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H22N2O4/c22-12-10-20(11-13-23)8-3-9-21-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(21)25/h1-2,4-7,22-23H,3,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2876 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -3.4828	SlogP: -0.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0843553	Sterimol/B1: 2.53296	Sterimol/B2: 3.67641	Sterimol/B3: 4.75307
Sterimol/B4: 7.25684	Sterimol/L: 15.5524

Surface and Volume Properties
Accessible surface: 596.578	Positive charged surface: 422.778	Negative charged surface: 162.975	Volume: 332
Hydrophobic surface: 445.521	Hydrophilic surface: 151.057

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

MMs02483588
NCID-ZINC05662602