MMsINC Database Search


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MMsINC code: MMs03575796

Type: Neutral
Formula: C₂₁H₂₁N₂O₂+

SMILES:

O(CC[n+]1c2c([nH]c1C(O)C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20N2O2/c1-15(24)21-22-18-10-4-5-11-19(18)23(21)13-14-25-20-12-6-8-16-7-2-3-9-17(16)20/h2-12,15,24H,13-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.883 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -5.32685	SlogP: 4.1028	Reactive groups: 0

Topological Properties
Globularity: 0.121653	Sterimol/B1: 2.48855	Sterimol/B2: 4.44493	Sterimol/B3: 5.12516
Sterimol/B4: 8.86866	Sterimol/L: 16.6116

Surface and Volume Properties
Accessible surface: 601.787	Positive charged surface: 355.567	Negative charged surface: 235.319	Volume: 332.125
Hydrophobic surface: 490.137	Hydrophilic surface: 111.65

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.