MMsINC Database Search


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MMsINC code: MMs03316173

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(N(Cc1ccccc1)CC)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O3/c1-2-18(13-15-6-4-3-5-7-15)17(20)12-14-8-10-16(11-9-14)19(21)22/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8839 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.37183	SlogP: 3.45237	Reactive groups: 0

Topological Properties
Globularity: 0.0787352	Sterimol/B1: 2.22861	Sterimol/B2: 3.11467	Sterimol/B3: 3.8178
Sterimol/B4: 8.9379	Sterimol/L: 15.8368

Surface and Volume Properties
Accessible surface: 541.76	Positive charged surface: 289.679	Negative charged surface: 252.081	Volume: 290
Hydrophobic surface: 416.113	Hydrophilic surface: 125.647

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