MMsINC Database Search


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MMsINC code: MMs00733567

Type: Neutral
Formula: C₁₇H₁₉N₂O₃+

SMILES:

O(C(=O)Cc1ccccc1)CCNC(=O)c1ccc[n+](c1)C

InChI:

InChI=1/C17H18N2O3/c1-19-10-5-8-15(13-19)17(21)18-9-11-22-16(20)12-14-6-3-2-4-7-14/h2-8,10,13H,9,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1163 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -2.38003	SlogP: 1.38597	Reactive groups: 1

Topological Properties
Globularity: 0.0282341	Sterimol/B1: 2.90452	Sterimol/B2: 3.84188	Sterimol/B3: 4.01527
Sterimol/B4: 5.2763	Sterimol/L: 18.9409

Surface and Volume Properties
Accessible surface: 593.446	Positive charged surface: 425.64	Negative charged surface: 167.806	Volume: 298
Hydrophobic surface: 465.509	Hydrophilic surface: 127.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.