MMsINC Database Search


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

MMsINC code: MMs00369166

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O(C)c1ccccc1C(=O)N1CC[NH+](CC1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.184 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -2.0075	SlogP: 0.8975	Reactive groups: 0

Topological Properties
Globularity: 0.0892089	Sterimol/B1: 2.06302	Sterimol/B2: 3.52348	Sterimol/B3: 4.45122
Sterimol/B4: 7.15999	Sterimol/L: 17.2908

Surface and Volume Properties
Accessible surface: 567.369	Positive charged surface: 429.319	Negative charged surface: 138.049	Volume: 318.625
Hydrophobic surface: 497.972	Hydrophilic surface: 69.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00369165
ASINEX-ZINC04747553