MMsINC Database Search


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MMsINC code: MMs01050471

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C18H24N2O2/c21-17(19-15-8-3-1-2-4-9-15)13-20-16-10-6-5-7-14(16)11-12-18(20)22/h5-7,10,15H,1-4,8-9,11-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8274 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.7057	SlogP: 2.80477	Reactive groups: 0

Topological Properties
Globularity: 0.115827	Sterimol/B1: 2.68264	Sterimol/B2: 3.00264	Sterimol/B3: 5.24467
Sterimol/B4: 7.05396	Sterimol/L: 14.5748

Surface and Volume Properties
Accessible surface: 552.211	Positive charged surface: 381.521	Negative charged surface: 170.69	Volume: 302
Hydrophobic surface: 481.799	Hydrophilic surface: 70.412

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.