MMsINC Database Search


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MMsINC code: MMs01738664

Type: Neutral
Formula: C₂₂H₂₁N₂O+

SMILES:

O(C)c1ccc(cc1)Cn1c2[n+](cc1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H21N2O/c1-17-6-10-19(11-7-17)21-16-23-14-4-3-5-22(23)24(21)15-18-8-12-20(25-2)13-9-18/h3-14,16H,15H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.666 kcal/mol

Physical Properties
Molecular Weight: 329.423 g/mol	logS: -6.16429	SlogP: 4.52552	Reactive groups: 0

Topological Properties
Globularity: 0.161095	Sterimol/B1: 3.77201	Sterimol/B2: 3.80588	Sterimol/B3: 4.49339
Sterimol/B4: 8.99318	Sterimol/L: 14.7093

Surface and Volume Properties
Accessible surface: 599.802	Positive charged surface: 406.898	Negative charged surface: 192.904	Volume: 337.125
Hydrophobic surface: 535.1	Hydrophilic surface: 64.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.