MMsINC Database Search


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MMsINC code: MMs03235085

Type: Neutral
Formula: C₂₀H₃₂N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CCCCCC)cc1)CCCCCC

InChI:

InChI=1/C20H32N2O2/c1-3-5-7-9-11-19(23)21-17-13-15-18(16-14-17)22-20(24)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1174 kcal/mol

Physical Properties
Molecular Weight: 332.488 g/mol	logS: -6.32908	SlogP: 5.5044	Reactive groups: 0

Topological Properties
Globularity: 0.011371	Sterimol/B1: 2.0648	Sterimol/B2: 2.51471	Sterimol/B3: 2.98251
Sterimol/B4: 8.79974	Sterimol/L: 24.253

Surface and Volume Properties
Accessible surface: 719.002	Positive charged surface: 539.576	Negative charged surface: 179.426	Volume: 362.75
Hydrophobic surface: 586.008	Hydrophilic surface: 132.994

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

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Ions/Tautomers related molecules: no related molecules available.