MMsINC Database Search


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MMsINC code: MMs03459718

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

OC(C)c1cccc(CC)c1N=Nc1c(cccc1CC)C(=O)C

InChI:

InChI=1/C20H24N2O2/c1-5-15-9-7-11-17(13(3)23)19(15)21-22-20-16(6-2)10-8-12-18(20)14(4)24/h7-13,23H,5-6H2,1-4H3/b22-21+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.362 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.03956	SlogP: 5.57814	Reactive groups: 0

Topological Properties
Globularity: 0.224549	Sterimol/B1: 1.98408	Sterimol/B2: 3.00397	Sterimol/B3: 6.54093
Sterimol/B4: 7.18976	Sterimol/L: 12.9762

Surface and Volume Properties
Accessible surface: 558.854	Positive charged surface: 347.742	Negative charged surface: 211.111	Volume: 334
Hydrophobic surface: 437.21	Hydrophilic surface: 121.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.