MMsINC Database Search


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MMsINC code: MMs02619922

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)c2ccccc2C)ccc1)c1ccc(cc1C)C

InChI:

InChI=1/C23H22N2O2/c1-15-11-12-21(17(3)13-15)23(27)25-19-9-6-8-18(14-19)24-22(26)20-10-5-4-7-16(20)2/h4-14H,1-3H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.248 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.74662	SlogP: 5.11646	Reactive groups: 0

Topological Properties
Globularity: 0.044109	Sterimol/B1: 3.5125	Sterimol/B2: 3.91776	Sterimol/B3: 3.97091
Sterimol/B4: 7.32236	Sterimol/L: 19.157

Surface and Volume Properties
Accessible surface: 647.552	Positive charged surface: 384.369	Negative charged surface: 263.183	Volume: 359.625
Hydrophobic surface: 595.941	Hydrophilic surface: 51.611

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.