MMsINC Database Search


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MMsINC code: MMs03857117

Type: Neutral
Formula: C₂₂H₂₁N₂O+

SMILES:

O(C)c1ccc(cc1)-c1[n+](c2c([nH]1)cccc2)C(C)c1ccccc1

InChI:

InChI=1/C22H20N2O/c1-16(17-8-4-3-5-9-17)24-21-11-7-6-10-20(21)23-22(24)18-12-14-19(25-2)15-13-18/h3-16H,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.199 kcal/mol

Physical Properties
Molecular Weight: 329.423 g/mol	logS: -6.50535	SlogP: 4.8358	Reactive groups: 0

Topological Properties
Globularity: 0.169536	Sterimol/B1: 2.12138	Sterimol/B2: 3.63067	Sterimol/B3: 6.15886
Sterimol/B4: 6.39694	Sterimol/L: 15.8589

Surface and Volume Properties
Accessible surface: 561.344	Positive charged surface: 366.591	Negative charged surface: 194.754	Volume: 333
Hydrophobic surface: 499.503	Hydrophilic surface: 61.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.