MMsINC Database Search


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MMsINC code: MMs00701807

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C(C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C25H22N2O/c1-17(2)19-12-6-8-14-22(19)27-25(28)21-16-24(18-10-4-3-5-11-18)26-23-15-9-7-13-20(21)23/h3-17H,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.349 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.5295	SlogP: 6.2775	Reactive groups: 0

Topological Properties
Globularity: 0.0474661	Sterimol/B1: 2.63859	Sterimol/B2: 4.01203	Sterimol/B3: 4.49039
Sterimol/B4: 9.84398	Sterimol/L: 15.7862

Surface and Volume Properties
Accessible surface: 650.123	Positive charged surface: 360.548	Negative charged surface: 277.664	Volume: 372.125
Hydrophobic surface: 570.564	Hydrophilic surface: 79.559

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.