MMsINC Database Search


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

MMsINC code: MMs01695894

Type: Neutral
Formula: C₁₇H₂₃N₂O₃+

SMILES:

O(C)c1ccccc1COCC(O)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C17H22N2O3/c1-21-17-5-3-2-4-15(17)12-22-13-16(20)11-19-10-14-6-8-18-9-7-14/h2-9,16,19-20H,10-13H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.621 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -1.60123	SlogP: 1.2641	Reactive groups: 0

Topological Properties
Globularity: 0.0399254	Sterimol/B1: 2.53833	Sterimol/B2: 2.7722	Sterimol/B3: 4.2159
Sterimol/B4: 6.64783	Sterimol/L: 18.8005

Surface and Volume Properties
Accessible surface: 615.326	Positive charged surface: 476.916	Negative charged surface: 138.41	Volume: 311.875
Hydrophobic surface: 533.377	Hydrophilic surface: 81.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules

MMs01695895
ENAMINE-ZINC06784802