MMsINC Database Search


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MMsINC code: MMs02725335

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-2-29-20-12-8-11-19(15-20)24-16-22(21-13-6-7-14-23(21)27-24)25(28)26-17-18-9-4-3-5-10-18/h3-16H,2,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.037 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.66022	SlogP: 5.4969	Reactive groups: 0

Topological Properties
Globularity: 0.0305721	Sterimol/B1: 3.59509	Sterimol/B2: 3.77233	Sterimol/B3: 4.68709
Sterimol/B4: 9.86846	Sterimol/L: 17.6049

Surface and Volume Properties
Accessible surface: 697.877	Positive charged surface: 401.317	Negative charged surface: 285.737	Volume: 383.125
Hydrophobic surface: 608.848	Hydrophilic surface: 89.029

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.