MMsINC Database Search


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MMsINC code: MMs01851230

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=Cc1c2c([nH]c1C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C22H17N3O4/c1-24-20(27)16(21(28)25(2)22(24)29)12-15-14-10-6-7-11-17(14)23-18(15)19(26)13-8-4-3-5-9-13/h3-12,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4521 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -5.11475	SlogP: 2.8327	Reactive groups: 0

Topological Properties
Globularity: 0.109412	Sterimol/B1: 2.6263	Sterimol/B2: 3.0386	Sterimol/B3: 5.81232
Sterimol/B4: 9.55984	Sterimol/L: 16.1937

Surface and Volume Properties
Accessible surface: 616.102	Positive charged surface: 379.283	Negative charged surface: 233.737	Volume: 351.625
Hydrophobic surface: 494.644	Hydrophilic surface: 121.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.