MMsINC Database Search


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MMsINC code: MMs01834705

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(c1ccc(OC(C)C)cc1)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C24H22N2O4/c1-15(2)29-16-11-13-17(14-12-16)30-24-18-7-4-5-9-20(18)25-23(26-24)19-8-6-10-21(28-3)22(19)27/h4-15,27H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.306 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.30728	SlogP: 5.5905	Reactive groups: 0

Topological Properties
Globularity: 0.03393	Sterimol/B1: 2.57475	Sterimol/B2: 3.74086	Sterimol/B3: 7.22464
Sterimol/B4: 7.38711	Sterimol/L: 16.6967

Surface and Volume Properties
Accessible surface: 683.642	Positive charged surface: 446.104	Negative charged surface: 227.091	Volume: 385.625
Hydrophobic surface: 574.795	Hydrophilic surface: 108.847

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.