MMsINC Database Search


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MMsINC code: MMs00348312

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1ccc(-n2nc(cc2)C)cc1

InChI:

InChI=1/C23H27N3O4/c1-5-28-20-14-17(15-21(29-6-2)22(20)30-7-3)23(27)24-18-8-10-19(11-9-18)26-13-12-16(4)25-26/h8-15H,5-7H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.02 kcal/mol

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -4.95494	SlogP: 4.62912	Reactive groups: 0

Topological Properties
Globularity: 0.018334	Sterimol/B1: 2.44668	Sterimol/B2: 3.00206	Sterimol/B3: 3.11398
Sterimol/B4: 11.8737	Sterimol/L: 21.6538

Surface and Volume Properties
Accessible surface: 761.178	Positive charged surface: 498.237	Negative charged surface: 262.941	Volume: 407.5
Hydrophobic surface: 612.673	Hydrophilic surface: 148.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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.