MMsINC Database Search


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MMsINC code: MMs02216122

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C(NC1CCCCC1)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H28N2O2/c23-19(21-17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(24)22-18-9-5-2-6-10-18/h11-14,17-18H,1-10H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1902 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.61942	SlogP: 3.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0319809	Sterimol/B1: 2.42009	Sterimol/B2: 3.41625	Sterimol/B3: 3.5046
Sterimol/B4: 6.10147	Sterimol/L: 20.3343

Surface and Volume Properties
Accessible surface: 628.638	Positive charged surface: 443.432	Negative charged surface: 185.206	Volume: 340.625
Hydrophobic surface: 560.144	Hydrophilic surface: 68.494

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.