MMsINC Database Search


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MMsINC code: MMs00245517

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)C1CCCCC1)cc(cc2)CC

InChI:

InChI=1/C20H26N2O2/c1-3-15-9-10-19-16(11-15)12-17(20(24)21-19)13-22(14(2)23)18-7-5-4-6-8-18/h9-12,18H,3-8,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0565 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -4.759	SlogP: 3.76567	Reactive groups: 0

Topological Properties
Globularity: 0.105538	Sterimol/B1: 1.969	Sterimol/B2: 5.1744	Sterimol/B3: 5.23995
Sterimol/B4: 5.88886	Sterimol/L: 16.3217

Surface and Volume Properties
Accessible surface: 580.468	Positive charged surface: 399.799	Negative charged surface: 180.669	Volume: 334.375
Hydrophobic surface: 478.799	Hydrophilic surface: 101.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.