MMsINC Database Search


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MMsINC code: MMs00550399

Type: Neutral
Formula: C₂₀H₃₂N₂O₂

SMILES:

Oc1ccccc1C(=O)NN=C(CCCCCC)CCCCCC

InChI:

InChI=1/C20H32N2O2/c1-3-5-7-9-13-17(14-10-8-6-4-2)21-22-20(24)18-15-11-12-16-19(18)23/h11-12,15-16,23H,3-10,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1115 kcal/mol

Physical Properties
Molecular Weight: 332.488 g/mol	logS: -6.24712	SlogP: 5.4188	Reactive groups: 0

Topological Properties
Globularity: 0.0486352	Sterimol/B1: 2.20289	Sterimol/B2: 4.28593	Sterimol/B3: 6.24812
Sterimol/B4: 8.64966	Sterimol/L: 19.1456

Surface and Volume Properties
Accessible surface: 694.619	Positive charged surface: 487.221	Negative charged surface: 207.398	Volume: 364.125
Hydrophobic surface: 556.07	Hydrophilic surface: 138.549

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.