MMsINC Database Search


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MMsINC code: MMs00524961

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C23H22N2O2/c1-16(17-9-5-4-6-10-17)25-20-12-8-7-11-19(20)24-23(25)18-13-14-21(26-2)22(15-18)27-3/h4-16H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.23 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.58012	SlogP: 5.4253	Reactive groups: 0

Topological Properties
Globularity: 0.0788299	Sterimol/B1: 2.26579	Sterimol/B2: 3.40885	Sterimol/B3: 4.61304
Sterimol/B4: 7.32159	Sterimol/L: 15.7669

Surface and Volume Properties
Accessible surface: 615.714	Positive charged surface: 417.418	Negative charged surface: 198.296	Volume: 357.375
Hydrophobic surface: 560.448	Hydrophilic surface: 55.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.