MMsINC Database Search


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

MMsINC code: MMs03025004

Type: Ionized
Formula: C₁₈H₂₅N₂O₃+

SMILES:

Oc1ccc(cc1)CC([NH2+]CC(O)c1cc(cc(N)c1)CO)C

InChI:

InChI=1/C18H24N2O3/c1-12(6-13-2-4-17(22)5-3-13)20-10-18(23)15-7-14(11-21)8-16(19)9-15/h2-5,7-9,12,18,20-23H,6,10-11,19H2,1H3/p+1/t12-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1612 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -2.18498	SlogP: 1.05657	Reactive groups: 0

Topological Properties
Globularity: 0.0847217	Sterimol/B1: 1.969	Sterimol/B2: 3.15871	Sterimol/B3: 4.48148
Sterimol/B4: 9.29568	Sterimol/L: 14.1594

Surface and Volume Properties
Accessible surface: 609.09	Positive charged surface: 427.964	Negative charged surface: 181.126	Volume: 324.875
Hydrophobic surface: 380.337	Hydrophilic surface: 228.753

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs03025003
PUBCHEM-ZINC03623392