MMsINC Database Search


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MMsINC code: MMs03120520

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

O=C(Cn1c2c(nc1C(=O)\C=C\c1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C25H20N2O2/c1-18-11-14-20(15-12-18)24(29)17-27-22-10-6-5-9-21(22)26-25(27)23(28)16-13-19-7-3-2-4-8-19/h2-16H,17H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6519 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -6.68221	SlogP: 5.39012	Reactive groups: 1

Topological Properties
Globularity: 0.0408901	Sterimol/B1: 2.50742	Sterimol/B2: 3.51604	Sterimol/B3: 3.87215
Sterimol/B4: 11.6599	Sterimol/L: 18.6938

Surface and Volume Properties
Accessible surface: 686.444	Positive charged surface: 361.183	Negative charged surface: 325.261	Volume: 378.625
Hydrophobic surface: 623.774	Hydrophilic surface: 62.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.