MMsINC Database Search


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MMsINC code: MMs02197694

Type: Neutral
Formula: C₂₃H₁₇N₃O₅

SMILES:

O=C1N(CCN(C(=O)c2cc([N+](=O)[O-])ccc2)c2ccccc2)C(=O)c2c1cccc
2

InChI:

InChI=1/C23H17N3O5/c27-21(16-7-6-10-18(15-16)26(30)31)24(17-8-2-1-3-9-17)13-14-25-22(28)19-11-4-5-12-20(19)23(25)29/h1-12,15H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.526 kcal/mol

Physical Properties
Molecular Weight: 415.405 g/mol	logS: -6.3833	SlogP: 3.5378	Reactive groups: 0

Topological Properties
Globularity: 0.0354521	Sterimol/B1: 2.49602	Sterimol/B2: 2.92139	Sterimol/B3: 3.09842
Sterimol/B4: 12.7553	Sterimol/L: 15.3859

Surface and Volume Properties
Accessible surface: 621.965	Positive charged surface: 297.926	Negative charged surface: 324.039	Volume: 367
Hydrophobic surface: 463.859	Hydrophilic surface: 158.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.