MMsINC Database Search


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MMsINC code: MMs02306142

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O(CC[NH+](Cc1ccccc1)Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C21H22N2O/c1-3-9-19(10-4-1)17-23(18-20-11-5-2-6-12-20)15-16-24-21-13-7-8-14-22-21/h1-14H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2914 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -3.89768	SlogP: 3.2785	Reactive groups: 0

Topological Properties
Globularity: 0.105834	Sterimol/B1: 2.53897	Sterimol/B2: 3.32911	Sterimol/B3: 4.09252
Sterimol/B4: 9.60023	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 591.655	Positive charged surface: 394.44	Negative charged surface: 197.215	Volume: 343.375
Hydrophobic surface: 558.482	Hydrophilic surface: 33.173

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02306141
NCID-ZINC01670044