MMsINC Database Search


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MMsINC code: MMs00774004

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(C(=O)C(C)C1Cc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H18N2O4/c1-12-3-5-14(6-4-12)11-17-13(2)18(22)20(19(17)23)15-7-9-16(10-8-15)21(24)25/h3-10,13,17H,11H2,1-2H3/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.391 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.95082	SlogP: 3.27139	Reactive groups: 0

Topological Properties
Globularity: 0.0775633	Sterimol/B1: 2.41235	Sterimol/B2: 3.20194	Sterimol/B3: 3.65848
Sterimol/B4: 8.85765	Sterimol/L: 16.1373

Surface and Volume Properties
Accessible surface: 572.116	Positive charged surface: 287.617	Negative charged surface: 284.5	Volume: 312.75
Hydrophobic surface: 419.614	Hydrophilic surface: 152.502

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

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.