MMsINC Database Search


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MMsINC code: MMs02971782

Type: Neutral
Formula: C₂₂H₁₈N₄O₃

SMILES:

Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C22H18N4O3/c1-14-9-11-23-19(12-14)25-20(16-4-2-6-17(13-16)26(28)29)18-8-7-15-5-3-10-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.543 kcal/mol

Physical Properties
Molecular Weight: 386.411 g/mol	logS: -5.261	SlogP: 4.84902	Reactive groups: 0

Topological Properties
Globularity: 0.193997	Sterimol/B1: 2.24536	Sterimol/B2: 4.6859	Sterimol/B3: 7.09807
Sterimol/B4: 7.97355	Sterimol/L: 16.0396

Surface and Volume Properties
Accessible surface: 631.273	Positive charged surface: 350.783	Negative charged surface: 274.786	Volume: 356.875
Hydrophobic surface: 475.942	Hydrophilic surface: 155.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.