MMsINC Database Search


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MMsINC code: MMs00003411

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2C[NH+](C)C)cc1

InChI:

InChI=1/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8869 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.34012	SlogP: 2.9242	Reactive groups: 0

Topological Properties
Globularity: 0.0690139	Sterimol/B1: 2.51644	Sterimol/B2: 3.8498	Sterimol/B3: 4.93526
Sterimol/B4: 7.1114	Sterimol/L: 15.6506

Surface and Volume Properties
Accessible surface: 565.173	Positive charged surface: 394.909	Negative charged surface: 166.532	Volume: 300.125
Hydrophobic surface: 461.938	Hydrophilic surface: 103.235

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

search links for this molecule:

Parent related molecule:

MMs00003410
ACROSORGANICS-ZINC00057127