MMsINC Database Search


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MMsINC code: MMs02685942

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C(N(Cc1ccccc1)C(C)C)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H20N2O3/c1-15(2)20(14-17-7-4-3-5-8-17)19(22)12-11-16-9-6-10-18(13-16)21(23)24/h3-13,15H,14H2,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.44 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.14339	SlogP: 4.3116	Reactive groups: 0

Topological Properties
Globularity: 0.0965136	Sterimol/B1: 2.32839	Sterimol/B2: 2.99423	Sterimol/B3: 4.57367
Sterimol/B4: 7.99894	Sterimol/L: 16.6022

Surface and Volume Properties
Accessible surface: 569.353	Positive charged surface: 287.91	Negative charged surface: 281.443	Volume: 318.625
Hydrophobic surface: 421.195	Hydrophilic surface: 148.158

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.