MMsINC Database Search


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MMsINC code: MMs02497320

Type: Ionized
Formula: C₁₈H₂₁N₂O₄+

SMILES:

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

InChI:

InChI=1/C18H20N2O4/c21-11-9-19(10-12-22)7-8-20-17(23)14-5-1-3-13-4-2-6-15(16(13)14)18(20)24/h1-6,21-22H,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1926 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -3.28103	SlogP: -0.6947	Reactive groups: 0

Topological Properties
Globularity: 0.0504911	Sterimol/B1: 2.44771	Sterimol/B2: 3.41319	Sterimol/B3: 3.7208
Sterimol/B4: 7.24056	Sterimol/L: 15.5224

Surface and Volume Properties
Accessible surface: 561.166	Positive charged surface: 397.048	Negative charged surface: 154.335	Volume: 313.75
Hydrophobic surface: 411.686	Hydrophilic surface: 149.48

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:

MMs02497319
NCID-ZINC05767696