MMsINC Database Search


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MMsINC code: MMs02695224

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O(C)c1ccccc1C(Nc1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H22N2O/c1-16-22(18-12-6-8-14-20(18)24-16)23(25-17-10-4-3-5-11-17)19-13-7-9-15-21(19)26-2/h3-15,23-25H,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.674 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.37081	SlogP: 5.78192	Reactive groups: 0

Topological Properties
Globularity: 0.396093	Sterimol/B1: 2.40517	Sterimol/B2: 4.80504	Sterimol/B3: 6.54498
Sterimol/B4: 8.33891	Sterimol/L: 14.4603

Surface and Volume Properties
Accessible surface: 596.067	Positive charged surface: 364.681	Negative charged surface: 227.95	Volume: 353.125
Hydrophobic surface: 563.523	Hydrophilic surface: 32.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.