MMsINC Database Search


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MMsINC code: MMs00638119

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2C)cc1

InChI:

InChI=1/C25H22N2O2/c1-3-29-19-14-12-18(13-15-19)26-25(28)22-16-24(20-9-5-4-8-17(20)2)27-23-11-7-6-10-21(22)23/h4-16H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.154 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.1901	SlogP: 5.86122	Reactive groups: 0

Topological Properties
Globularity: 0.0399631	Sterimol/B1: 3.5582	Sterimol/B2: 3.79139	Sterimol/B3: 5.38236
Sterimol/B4: 7.52942	Sterimol/L: 18.979

Surface and Volume Properties
Accessible surface: 682.738	Positive charged surface: 399.128	Negative charged surface: 275.161	Volume: 381.5
Hydrophobic surface: 611.963	Hydrophilic surface: 70.775

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.