MMsINC Database Search


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MMsINC code: MMs01945103

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(Cc1cc(ccc1C)C)c1cc(O)c(cc1)-c1ncncc1-c1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-17-8-9-18(2)20(12-17)15-29-21-10-11-22(24(28)13-21)25-23(14-26-16-27-25)19-6-4-3-5-7-19/h3-14,16,28H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.129 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.51347	SlogP: 5.97844	Reactive groups: 0

Topological Properties
Globularity: 0.0677193	Sterimol/B1: 3.31397	Sterimol/B2: 3.36938	Sterimol/B3: 5.10085
Sterimol/B4: 7.82811	Sterimol/L: 17.4824

Surface and Volume Properties
Accessible surface: 666.761	Positive charged surface: 423.552	Negative charged surface: 238.262	Volume: 382.625
Hydrophobic surface: 563.098	Hydrophilic surface: 103.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.