MMsINC Database Search


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MMsINC code: MMs03742240

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(C)c1cc2CCn3c(-c2cc1OC)ccc3C1=NCc2c(C1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.895 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -4.90629	SlogP: 4.80654	Reactive groups: 0

Topological Properties
Globularity: 0.0247642	Sterimol/B1: 1.969	Sterimol/B2: 2.6345	Sterimol/B3: 3.65179
Sterimol/B4: 7.58255	Sterimol/L: 18.432

Surface and Volume Properties
Accessible surface: 628.329	Positive charged surface: 456.308	Negative charged surface: 172.021	Volume: 354
Hydrophobic surface: 581.325	Hydrophilic surface: 47.004

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

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Ions/Tautomers related molecules: no related molecules available.