MMsINC Database Search


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MMsINC code: MMs02708606

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O=C(N(Cc1ccccc1)c1cc(ccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H18N2O3/c1-16-6-5-9-20(14-16)22(15-17-7-3-2-4-8-17)21(24)18-10-12-19(13-11-18)23(25)26/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.806 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -6.28093	SlogP: 5.01662	Reactive groups: 0

Topological Properties
Globularity: 0.122369	Sterimol/B1: 2.48515	Sterimol/B2: 2.99212	Sterimol/B3: 5.11579
Sterimol/B4: 9.42171	Sterimol/L: 15.681

Surface and Volume Properties
Accessible surface: 588.464	Positive charged surface: 296.465	Negative charged surface: 291.999	Volume: 332.5
Hydrophobic surface: 475.837	Hydrophilic surface: 112.627

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.