MMsINC Database Search


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MMsINC code: MMs00861279

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C25H22N2O2/c1-16-8-6-9-17(2)24(16)27-25(28)21-15-23(18-10-7-11-19(14-18)29-3)26-22-13-5-4-12-20(21)22/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)=149.957 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.70991	SlogP: 5.77954	Reactive groups: 0

Topological Properties
Globularity: 0.0389806	Sterimol/B1: 2.24492	Sterimol/B2: 2.32564	Sterimol/B3: 5.38501
Sterimol/B4: 10.7197	Sterimol/L: 18.7923

Surface and Volume Properties
Accessible surface: 657.975	Positive charged surface: 389.101	Negative charged surface: 258.142	Volume: 378
Hydrophobic surface: 609.734	Hydrophilic surface: 48.241

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.