MMsINC Database Search


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MMsINC code: MMs00260219

Type: Neutral
Formula: C₂₁H₂₀NO+

SMILES:

O=C(C([n+]1cc(ccc1)C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20NO/c1-16-7-6-14-22(15-16)17(2)21(23)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-15,17H,1-2H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.538 kcal/mol

Physical Properties
Molecular Weight: 302.397 g/mol	logS: -5.00967	SlogP: 4.48892	Reactive groups: 0

Topological Properties
Globularity: 0.0637637	Sterimol/B1: 2.10042	Sterimol/B2: 2.24076	Sterimol/B3: 5.79275
Sterimol/B4: 5.96068	Sterimol/L: 18.1623

Surface and Volume Properties
Accessible surface: 585.74	Positive charged surface: 324.223	Negative charged surface: 248.496	Volume: 316.75
Hydrophobic surface: 526.405	Hydrophilic surface: 59.335

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