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MMsINC code: MMs00649345

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(C(=O)Cn1c/2c(CCC\C\2=N\Cc2ccccc2)c2cc(ccc12)C)C

InChI:

InChI=1/C23H24N2O2/c1-16-11-12-21-19(13-16)18-9-6-10-20(23(18)25(21)15-22(26)27-2)24-14-17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9356 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.03894	SlogP: 4.98109	Reactive groups: 1

Topological Properties
Globularity: 0.128226	Sterimol/B1: 3.2341	Sterimol/B2: 3.806	Sterimol/B3: 5.12038
Sterimol/B4: 8.952	Sterimol/L: 16.7413

Surface and Volume Properties
Accessible surface: 646.565	Positive charged surface: 435.617	Negative charged surface: 206.176	Volume: 367.5
Hydrophobic surface: 600.088	Hydrophilic surface: 46.477

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00649346
CHEMBRIDGE-ZINC00978471