MMsINC Database Search


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MMsINC code: MMs02168455

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C1CCN(CC1)c1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H19N3O3/c1-23-16-5-3-2-4-15(16)13-8-10-19(11-9-13)17-7-6-14(12-18-17)20(21)22/h2-7,12-13H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.704 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.46233	SlogP: 3.3824	Reactive groups: 0

Topological Properties
Globularity: 0.0684238	Sterimol/B1: 2.48609	Sterimol/B2: 2.861	Sterimol/B3: 4.31931
Sterimol/B4: 7.29808	Sterimol/L: 17.4083

Surface and Volume Properties
Accessible surface: 553.005	Positive charged surface: 366.345	Negative charged surface: 186.66	Volume: 296.375
Hydrophobic surface: 446.979	Hydrophilic surface: 106.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.