MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00578469

Type: Ionized
Formula: C₁₉H₂₅N₂O₄+

SMILES:

O=C1N(C(=O)CC1[NH+]1CCCCC1CCO)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H24N2O4/c1-13(23)14-5-7-16(8-6-14)21-18(24)12-17(19(21)25)20-10-3-2-4-15(20)9-11-22/h5-8,15,17,22H,2-4,9-12H2,1H3/p+1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6554 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -2.8382	SlogP: 0.3409	Reactive groups: 0

Topological Properties
Globularity: 0.128569	Sterimol/B1: 3.51023	Sterimol/B2: 3.55362	Sterimol/B3: 5.67664
Sterimol/B4: 6.183	Sterimol/L: 16.3867

Surface and Volume Properties
Accessible surface: 591.997	Positive charged surface: 391.488	Negative charged surface: 200.508	Volume: 336.75
Hydrophobic surface: 438.384	Hydrophilic surface: 153.613

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

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:

MMs00578468
CHEMBLOCK-ZINC04770992