MMsINC Database Search


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MMsINC code: MMs02615093

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(Cc1nc(OC)cc(OC)n1)c1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H23N3O4/c1-15(16-7-5-4-6-8-16)23-22(26)17-9-11-18(12-10-17)29-14-19-24-20(27-2)13-21(25-19)28-3/h4-13,15H,14H2,1-3H3,(H,23,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.545 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.90236	SlogP: 3.9257	Reactive groups: 0

Topological Properties
Globularity: 0.073565	Sterimol/B1: 2.98491	Sterimol/B2: 4.47334	Sterimol/B3: 4.97477
Sterimol/B4: 8.06572	Sterimol/L: 19.8753

Surface and Volume Properties
Accessible surface: 725.207	Positive charged surface: 488.533	Negative charged surface: 236.674	Volume: 380.5
Hydrophobic surface: 603.87	Hydrophilic surface: 121.337

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