MMsINC Database Search


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MMsINC code: MMs02271213

Type: Neutral
Formula: C₂₇H₂₄N₂O₄

SMILES:

O(C)c1c2c(ccc1OC)c(c1c(cccc1)c2N)-c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C27H24N2O4/c1-30-20-10-9-18-23(16-7-5-6-8-17(16)25(28)24(18)27(20)33-4)26-19-14-22(32-3)21(31-2)13-15(19)11-12-29-26/h5-14H,28H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.792 kcal/mol

Physical Properties
Molecular Weight: 440.499 g/mol	logS: -8.07796	SlogP: 5.8248	Reactive groups: 0

Topological Properties
Globularity: 0.239815	Sterimol/B1: 2.14475	Sterimol/B2: 5.2531	Sterimol/B3: 6.62006
Sterimol/B4: 11.7442	Sterimol/L: 16.1672

Surface and Volume Properties
Accessible surface: 689.864	Positive charged surface: 521.063	Negative charged surface: 150.651	Volume: 419.875
Hydrophobic surface: 622.589	Hydrophilic surface: 67.275

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.