MMsINC Database Search


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MMsINC code: MMs00753503

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCCCN1C=Nc2c(cccc2)C1=O)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C22H24N2O3/c1-3-8-17-15-18(26-2)11-12-21(17)27-14-7-6-13-24-16-23-20-10-5-4-9-19(20)22(24)25/h3-5,9-12,15-16H,1,6-8,13-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0431 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.43854	SlogP: 4.39847	Reactive groups: 0

Topological Properties
Globularity: 0.0404724	Sterimol/B1: 2.0118	Sterimol/B2: 3.37436	Sterimol/B3: 4.31752
Sterimol/B4: 9.50926	Sterimol/L: 19.6335

Surface and Volume Properties
Accessible surface: 688.879	Positive charged surface: 472.151	Negative charged surface: 216.728	Volume: 366.375
Hydrophobic surface: 565.332	Hydrophilic surface: 123.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.