MMsINC Database Search


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MMsINC code: MMs02707176

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C23H22N2O/c1-17(19-8-4-3-5-9-19)25-22-11-7-6-10-21(22)24-23(25)16-18-12-14-20(26-2)15-13-18/h3-15,17H,16H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.868 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.47883	SlogP: 5.34047	Reactive groups: 0

Topological Properties
Globularity: 0.205316	Sterimol/B1: 2.22747	Sterimol/B2: 6.23056	Sterimol/B3: 6.59672
Sterimol/B4: 6.75261	Sterimol/L: 14.4365

Surface and Volume Properties
Accessible surface: 598.413	Positive charged surface: 371.174	Negative charged surface: 227.239	Volume: 350.375
Hydrophobic surface: 553.158	Hydrophilic surface: 45.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.