MMsINC Database Search


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MMsINC code: MMs02988651

Type: Neutral
Formula: C₂₀H₂₂N₃O₂+

SMILES:

o1c2c(c(-c3[n+](c4c(n3C)cccc4)C)c1N)c(C)c(O)c(C)c2C

InChI:

InChI=1/C20H21N3O2/c1-10-11(2)18-15(12(3)17(10)24)16(19(21)25-18)20-22(4)13-8-6-7-9-14(13)23(20)5/h6-9,21,24H,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6705 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.8508	SlogP: 4.34746	Reactive groups: 0

Topological Properties
Globularity: 0.15317	Sterimol/B1: 3.46362	Sterimol/B2: 4.48483	Sterimol/B3: 4.78736
Sterimol/B4: 6.93385	Sterimol/L: 15.4229

Surface and Volume Properties
Accessible surface: 563.576	Positive charged surface: 399.619	Negative charged surface: 162.87	Volume: 334
Hydrophobic surface: 415.056	Hydrophilic surface: 148.52

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