MMsINC Database Search


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MMsINC code: MMs03776072

Type: Neutral
Formula: C₂₁H₂₁N₂O₂+

SMILES:

O1CCOc2c1cc1c(NC(=[N+]3CCCC3)C=C1c1ccccc1)c2

InChI:

InChI=1/C21H20N2O2/c1-2-6-15(7-3-1)16-13-21(23-8-4-5-9-23)22-18-14-20-19(12-17(16)18)24-10-11-25-20/h1-3,6-7,12-14H,4-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5595 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -4.75905	SlogP: 3.33709	Reactive groups: 0

Topological Properties
Globularity: 0.0565576	Sterimol/B1: 2.49738	Sterimol/B2: 3.40914	Sterimol/B3: 3.4782
Sterimol/B4: 10.5036	Sterimol/L: 15.667

Surface and Volume Properties
Accessible surface: 591.551	Positive charged surface: 433.417	Negative charged surface: 158.134	Volume: 329.5
Hydrophobic surface: 534.378	Hydrophilic surface: 57.173

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

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.