MMsINC Database Search


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MMsINC code: MMs01140463

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)C(Oc1n(nc(c1)C)-c1ccc(cc1C)C)=O

InChI:

InChI=1/C23H26N2O3/c1-5-6-13-27-20-10-8-19(9-11-20)23(26)28-22-15-18(4)24-25(22)21-12-7-16(2)14-17(21)3/h7-12,14-15H,5-6,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.455 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -6.00647	SlogP: 5.19566	Reactive groups: 0

Topological Properties
Globularity: 0.0262604	Sterimol/B1: 3.3132	Sterimol/B2: 3.84625	Sterimol/B3: 5.86188
Sterimol/B4: 7.17398	Sterimol/L: 19.1414

Surface and Volume Properties
Accessible surface: 712.055	Positive charged surface: 447.207	Negative charged surface: 264.848	Volume: 385
Hydrophobic surface: 647.208	Hydrophilic surface: 64.847

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.