MMsINC Database Search


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

MMsINC code: MMs03963029

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O(c1cc2cc(n(c2cc1)C)C(=O)N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-22-10-12-24(13-11-22)21(25)20-15-16-14-18(8-9-19(16)23(20)2)26-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1861 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -3.5669	SlogP: 2.3003	Reactive groups: 0

Topological Properties
Globularity: 0.0731904	Sterimol/B1: 2.28931	Sterimol/B2: 2.6641	Sterimol/B3: 4.59093
Sterimol/B4: 9.16764	Sterimol/L: 16.7361

Surface and Volume Properties
Accessible surface: 637.97	Positive charged surface: 459.1	Negative charged surface: 174.01	Volume: 355.625
Hydrophobic surface: 564.388	Hydrophilic surface: 73.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03963028
VITASM-ZINC04739544