MMsINC Database Search


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MMsINC code: MMs00401702

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C)c1cc(nc2c1cc(cc2C)C)-c1ccccc1

InChI:

InChI=1/C25H22N2O/c1-16-13-18(3)24-20(14-16)21(15-23(26-24)19-10-5-4-6-11-19)25(28)27-22-12-8-7-9-17(22)2/h4-15H,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.014 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.13345	SlogP: 6.07936	Reactive groups: 0

Topological Properties
Globularity: 0.0260445	Sterimol/B1: 2.24819	Sterimol/B2: 4.09515	Sterimol/B3: 5.12409
Sterimol/B4: 9.77101	Sterimol/L: 15.868

Surface and Volume Properties
Accessible surface: 649.136	Positive charged surface: 361.206	Negative charged surface: 277.959	Volume: 376.75
Hydrophobic surface: 611.805	Hydrophilic surface: 37.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.