MMsINC Database Search


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MMsINC code: MMs00715558

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1nc(ccc1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C23H23N3O4/c1-29-18-10-6-16(7-11-18)14-24-22(27)20-4-3-5-21(26-20)23(28)25-15-17-8-12-19(30-2)13-9-17/h3-13H,14-15H2,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.883 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.3614	SlogP: 3.4916	Reactive groups: 0

Topological Properties
Globularity: 0.102352	Sterimol/B1: 2.81439	Sterimol/B2: 3.29104	Sterimol/B3: 4.95635
Sterimol/B4: 8.25431	Sterimol/L: 16.2354

Surface and Volume Properties
Accessible surface: 681.741	Positive charged surface: 452.998	Negative charged surface: 228.743	Volume: 392.25
Hydrophobic surface: 553.363	Hydrophilic surface: 128.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.