MMsINC Database Search


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MMsINC code: MMs00357417

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(C(=O)CC1Cc1cc(cc(c1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H18N2O4/c1-12-7-13(2)9-14(8-12)10-15-11-18(22)20(19(15)23)16-3-5-17(6-4-16)21(24)25/h3-9,15H,10-11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2033 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -5.22297	SlogP: 3.33381	Reactive groups: 0

Topological Properties
Globularity: 0.0878019	Sterimol/B1: 2.17119	Sterimol/B2: 2.50897	Sterimol/B3: 4.77807
Sterimol/B4: 8.70829	Sterimol/L: 16.7105

Surface and Volume Properties
Accessible surface: 585.385	Positive charged surface: 305.417	Negative charged surface: 279.967	Volume: 316.875
Hydrophobic surface: 450.943	Hydrophilic surface: 134.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.