MMsINC Database Search


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MMsINC code: MMs02199321

Type: Neutral
Formula: C₂₆H₂₀N₂O₂

SMILES:

o1c2cc(C)c(cc2nc1-c1ccc(\N=C\c2c3c(ccc2O)cccc3)cc1)C

InChI:

InChI=1/C26H20N2O2/c1-16-13-23-25(14-17(16)2)30-26(28-23)19-7-10-20(11-8-19)27-15-22-21-6-4-3-5-18(21)9-12-24(22)29/h3-15,29H,1-2H3/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.756 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -9.08906	SlogP: 6.72104	Reactive groups: 0

Topological Properties
Globularity: 0.0140924	Sterimol/B1: 2.38769	Sterimol/B2: 3.83304	Sterimol/B3: 3.89836
Sterimol/B4: 5.99966	Sterimol/L: 21.5541

Surface and Volume Properties
Accessible surface: 693.616	Positive charged surface: 391.004	Negative charged surface: 291.841	Volume: 386.75
Hydrophobic surface: 606.201	Hydrophilic surface: 87.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.