MMsINC Database Search


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

MMsINC code: MMs03391701

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O(C)c1ccc(cc1)C1CC(=O)C=C(NCCc2[nH+]c[nH]c2)C1

InChI:

InChI=1/C18H21N3O2/c1-23-18-4-2-13(3-5-18)14-8-16(10-17(22)9-14)20-7-6-15-11-19-12-21-15/h2-5,10-12,14,20H,6-9H2,1H3,(H,19,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1854 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -2.48931	SlogP: 2.00007	Reactive groups: 1

Topological Properties
Globularity: 0.0514739	Sterimol/B1: 2.33183	Sterimol/B2: 3.05113	Sterimol/B3: 4.53979
Sterimol/B4: 7.4496	Sterimol/L: 19.9145

Surface and Volume Properties
Accessible surface: 603.675	Positive charged surface: 473.831	Negative charged surface: 129.843	Volume: 315.25
Hydrophobic surface: 419.267	Hydrophilic surface: 184.408

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

MMs03391700
PUBCHEM-ZINC05800115