MMsINC Database Search


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MMsINC code: MMs03203446

Type: Neutral
Formula: C₂₁H₂₆N₃O₂+

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC)ccc2NCCC[N+](C)(C)C

InChI:

InChI=1/C21H25N3O2/c1-22-16-10-11-17(23-12-7-13-24(2,3)4)19-18(16)20(25)14-8-5-6-9-15(14)21(19)26/h5-6,8-11H,7,12-13H2,1-4H3,(H-,22,23,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.27 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -3.4472	SlogP: 3.0119	Reactive groups: 0

Topological Properties
Globularity: 0.02719	Sterimol/B1: 1.969	Sterimol/B2: 3.55781	Sterimol/B3: 3.59115
Sterimol/B4: 11.0859	Sterimol/L: 16.9598

Surface and Volume Properties
Accessible surface: 627.845	Positive charged surface: 491.267	Negative charged surface: 136.578	Volume: 354.625
Hydrophobic surface: 496.92	Hydrophilic surface: 130.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.