MMsINC Database Search


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

MMsINC code: MMs03952444

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(c1cc2cc(n(c2cc1)C)C(=O)NCCN(CC)CC)c1ccccc1

InChI:

InChI=1/C22H27N3O2/c1-4-25(5-2)14-13-23-22(26)21-16-17-15-19(11-12-20(17)24(21)3)27-18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2299 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.20286	SlogP: 4.4014	Reactive groups: 0

Topological Properties
Globularity: 0.0613421	Sterimol/B1: 2.56797	Sterimol/B2: 4.52834	Sterimol/B3: 5.98372
Sterimol/B4: 6.49029	Sterimol/L: 19.3558

Surface and Volume Properties
Accessible surface: 690.557	Positive charged surface: 463.702	Negative charged surface: 222.188	Volume: 377
Hydrophobic surface: 602.645	Hydrophilic surface: 87.912

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

Ions/Tautomers related molecules

MMs03952445
VITASM-ZINC04547228