MMsINC Database Search


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MMsINC code: MMs03307921

Type: Neutral
Formula: C₂₁H₂₇N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1C(C)C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C21H27N2O3/c1-15(2)21-22(3)19-7-5-6-8-20(19)23(21)13-16(24)14-26-18-11-9-17(25-4)10-12-18/h5-12,15-16,24H,13-14H2,1-4H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.752 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -3.6566	SlogP: 3.6633	Reactive groups: 0

Topological Properties
Globularity: 0.0629075	Sterimol/B1: 2.48926	Sterimol/B2: 2.51388	Sterimol/B3: 5.69529
Sterimol/B4: 9.23696	Sterimol/L: 18.6098

Surface and Volume Properties
Accessible surface: 643.816	Positive charged surface: 448.423	Negative charged surface: 195.393	Volume: 363.625
Hydrophobic surface: 524.262	Hydrophilic surface: 119.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.