MMsINC Database Search


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MMsINC code: MMs02224692

Type: Neutral
Formula: C₁₇H₁₉N₂O₃+

SMILES:

O(C)c1cc2[nH]c3c(c2cc1)cc[n+](CC(OCC)=O)c3C

InChI:

InChI=1/C17H18N2O3/c1-4-22-16(20)10-19-8-7-14-13-6-5-12(21-3)9-15(13)18-17(14)11(19)2/h5-9H,4,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9256 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.23209	SlogP: 2.75512	Reactive groups: 1

Topological Properties
Globularity: 0.0465537	Sterimol/B1: 2.44618	Sterimol/B2: 4.02116	Sterimol/B3: 4.45969
Sterimol/B4: 4.5194	Sterimol/L: 18.9938

Surface and Volume Properties
Accessible surface: 559.009	Positive charged surface: 389.681	Negative charged surface: 159.365	Volume: 291
Hydrophobic surface: 454.363	Hydrophilic surface: 104.646

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.