MMsINC Database Search


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MMsINC code: MMs00378828

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O1c2cc(ccc2OC1)CNc1n2c(nc1-c1cc(OC)c(OC)cc1)C=C(C=C2)C

InChI:

InChI=1/C24H23N3O4/c1-15-8-9-27-22(10-15)26-23(17-5-7-18(28-2)20(12-17)29-3)24(27)25-13-16-4-6-19-21(11-16)31-14-30-19/h4-12,25H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.453 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -5.27278	SlogP: 5.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0889405	Sterimol/B1: 1.97417	Sterimol/B2: 3.5725	Sterimol/B3: 4.10704
Sterimol/B4: 14.49	Sterimol/L: 17.1738

Surface and Volume Properties
Accessible surface: 709.284	Positive charged surface: 484.715	Negative charged surface: 224.569	Volume: 397.125
Hydrophobic surface: 617.276	Hydrophilic surface: 92.008

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: 0

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Ions/Tautomers related molecules: no related molecules available.