MMsINC Database Search


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MMsINC code: MMs03475736

Type: Neutral
Formula: C₂₁H₂₁N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C1(O)N(c2[n+](C1)cccc2)c1ccccc1

InChI:

InChI=1/C21H21N2O2/c1-2-25-19-13-11-17(12-14-19)21(24)16-22-15-7-6-10-20(22)23(21)18-8-4-3-5-9-18/h3-15,24H,2,16H2,1H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.05 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -4.20664	SlogP: 3.9477	Reactive groups: 0

Topological Properties
Globularity: 0.224758	Sterimol/B1: 3.15132	Sterimol/B2: 4.95914	Sterimol/B3: 5.74382
Sterimol/B4: 7.13219	Sterimol/L: 14.9077

Surface and Volume Properties
Accessible surface: 590.342	Positive charged surface: 387.578	Negative charged surface: 202.764	Volume: 332.25
Hydrophobic surface: 508.108	Hydrophilic surface: 82.234

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

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.