MMsINC Database Search


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MMsINC code: MMs01812035

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C24H22N2O4/c1-3-15-29-16-11-13-17(14-12-16)30-24-18-7-4-5-9-20(18)25-23(26-24)19-8-6-10-21(28-2)22(19)27/h4-14,27H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.149 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.18184	SlogP: 5.5921	Reactive groups: 0

Topological Properties
Globularity: 0.148889	Sterimol/B1: 2.56097	Sterimol/B2: 6.28468	Sterimol/B3: 6.49931
Sterimol/B4: 8.85837	Sterimol/L: 15.6727

Surface and Volume Properties
Accessible surface: 717.02	Positive charged surface: 467.832	Negative charged surface: 241.383	Volume: 386
Hydrophobic surface: 618.89	Hydrophilic surface: 98.13

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.