MMsINC Database Search


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MMsINC code: MMs00826731

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)Cc2ccccc2)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C23H22N2O2/c1-16-8-13-21(17(2)14-16)23(27)25-20-11-9-19(10-12-20)24-22(26)15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.823 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.33417	SlogP: 4.73691	Reactive groups: 0

Topological Properties
Globularity: 0.0259757	Sterimol/B1: 3.65546	Sterimol/B2: 3.69634	Sterimol/B3: 4.27898
Sterimol/B4: 5.87252	Sterimol/L: 20.081

Surface and Volume Properties
Accessible surface: 666.386	Positive charged surface: 402.157	Negative charged surface: 264.229	Volume: 361.5
Hydrophobic surface: 603.041	Hydrophilic surface: 63.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.