MMsINC Database Search


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MMsINC code: MMs00746760

Type: Neutral
Formula: C₂₃H₂₁N₃O₅

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C23H21N3O5/c1-3-31-21-12-7-17(14-20(21)26(29)30)23(28)25-19-10-8-18(9-11-19)24-22(27)16-6-4-5-15(2)13-16/h4-14H,3H2,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.828 kcal/mol

Physical Properties
Molecular Weight: 419.437 g/mol	logS: -6.9666	SlogP: 4.80652	Reactive groups: 0

Topological Properties
Globularity: 0.0179487	Sterimol/B1: 2.93669	Sterimol/B2: 3.89016	Sterimol/B3: 4.29309
Sterimol/B4: 5.84609	Sterimol/L: 23.7009

Surface and Volume Properties
Accessible surface: 717.856	Positive charged surface: 392.509	Negative charged surface: 325.347	Volume: 387.25
Hydrophobic surface: 545.137	Hydrophilic surface: 172.719

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