MMsINC Database Search


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MMsINC code: MMs00603114

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccc(cc1\N=C\c1cc([N+](=O)[O-])ccc1)C(C)(C)C

InChI:

InChI=1/C17H18N2O3/c1-17(2,3)13-7-8-16(20)15(10-13)18-11-12-5-4-6-14(9-12)19(21)22/h4-11,20H,1-3H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4685 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -5.75748	SlogP: 4.3485	Reactive groups: 0

Topological Properties
Globularity: 0.0523894	Sterimol/B1: 3.141	Sterimol/B2: 3.89686	Sterimol/B3: 4.3151
Sterimol/B4: 6.14276	Sterimol/L: 15.9109

Surface and Volume Properties
Accessible surface: 552.877	Positive charged surface: 301.079	Negative charged surface: 251.798	Volume: 287.5
Hydrophobic surface: 355.668	Hydrophilic surface: 197.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.