MMsINC Database Search


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MMsINC code: MMs01838702

Type: Neutral
Formula: C₂₂H₂₄N₃O₃+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C22H23N3O3/c1-27-18-9-5-16(6-10-18)20-14-24(22-4-3-13-25(20)22)15-21(26)23-17-7-11-19(28-2)12-8-17/h5-12,14H,3-4,13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.783 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -4.46256	SlogP: 3.57747	Reactive groups: 0

Topological Properties
Globularity: 0.0647443	Sterimol/B1: 2.72052	Sterimol/B2: 2.82044	Sterimol/B3: 5.33344
Sterimol/B4: 7.81732	Sterimol/L: 21.1803

Surface and Volume Properties
Accessible surface: 679.783	Positive charged surface: 507.82	Negative charged surface: 171.963	Volume: 371.375
Hydrophobic surface: 587.757	Hydrophilic surface: 92.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.