MMsINC Database Search


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MMsINC code: MMs01177202

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.092 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.33681	SlogP: 5.77954	Reactive groups: 0

Topological Properties
Globularity: 0.0152099	Sterimol/B1: 2.76701	Sterimol/B2: 3.01021	Sterimol/B3: 3.09159
Sterimol/B4: 10.5272	Sterimol/L: 19.7765

Surface and Volume Properties
Accessible surface: 683.528	Positive charged surface: 409.115	Negative charged surface: 264.149	Volume: 382.75
Hydrophobic surface: 626.622	Hydrophilic surface: 56.906

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.