MMsINC Database Search


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MMsINC code: MMs02328272

Type: Neutral
Formula: C₂₀H₃₆N₂O

SMILES:

O=C(NC1CCC(CC1)CC1CCCCC1)NC1CCCCC1

InChI:

InChI=1/C20H36N2O/c23-20(21-18-9-5-2-6-10-18)22-19-13-11-17(12-14-19)15-16-7-3-1-4-8-16/h16-19H,1-15H2,(H2,21,22,23)/t17-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.45009 kcal/mol

Physical Properties
Molecular Weight: 320.521 g/mol	logS: -6.05111	SlogP: 5.1475	Reactive groups: 1

Topological Properties
Globularity: 0.0532679	Sterimol/B1: 3.09574	Sterimol/B2: 3.30203	Sterimol/B3: 4.05106
Sterimol/B4: 6.4262	Sterimol/L: 18.7448

Surface and Volume Properties
Accessible surface: 624.029	Positive charged surface: 504.503	Negative charged surface: 119.527	Volume: 351.375
Hydrophobic surface: 578.457	Hydrophilic surface: 45.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.