MMsINC Database Search


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MMsINC code: MMs00194052

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C25H22N2O2/c1-16-7-6-10-22(17(16)2)27-25(28)21-15-24(18-11-13-19(29-3)14-12-18)26-23-9-5-4-8-20(21)23/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)=140.997 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.02336	SlogP: 5.77954	Reactive groups: 0

Topological Properties
Globularity: 0.0242332	Sterimol/B1: 2.60724	Sterimol/B2: 3.3776	Sterimol/B3: 3.76127
Sterimol/B4: 11.2641	Sterimol/L: 16.5723

Surface and Volume Properties
Accessible surface: 661.762	Positive charged surface: 392.623	Negative charged surface: 258.553	Volume: 380.625
Hydrophobic surface: 612.698	Hydrophilic surface: 49.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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.