MMsINC Database Search


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

MMsINC code: MMs00817140

Type: Ionized
Formula: C₁₈H₂₃N₂O₃+

SMILES:

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

InChI:

InChI=1/C18H22N2O3/c1-12-7-9-19(10-8-12)16-11-17(22)20(18(16)23)15-5-3-14(4-6-15)13(2)21/h3-6,12,16H,7-11H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5808 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.35419	SlogP: 0.8359	Reactive groups: 0

Topological Properties
Globularity: 0.0571013	Sterimol/B1: 2.50914	Sterimol/B2: 2.50969	Sterimol/B3: 5.03685
Sterimol/B4: 6.6923	Sterimol/L: 17.9289

Surface and Volume Properties
Accessible surface: 569.569	Positive charged surface: 377.422	Negative charged surface: 192.147	Volume: 310.75
Hydrophobic surface: 429.698	Hydrophilic surface: 139.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00817139
CHEMBRIDGE-ZINC04978426