MMsINC Database Search


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MMsINC code: MMs01634884

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C(=C/c1ccc(cc1C)C)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C25H22N2O2/c1-16-8-9-19(17(2)14-16)15-21(24(28)18-10-12-20(29-3)13-11-18)25-26-22-6-4-5-7-23(22)27-25/h4-15H,1-3H3,(H,26,27)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.506 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.99074	SlogP: 5.61184	Reactive groups: 1

Topological Properties
Globularity: 0.0744671	Sterimol/B1: 3.32512	Sterimol/B2: 4.30377	Sterimol/B3: 6.20737
Sterimol/B4: 7.50514	Sterimol/L: 16.8997

Surface and Volume Properties
Accessible surface: 669.557	Positive charged surface: 409.829	Negative charged surface: 259.728	Volume: 380.375
Hydrophobic surface: 605.094	Hydrophilic surface: 64.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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.