MMsINC Database Search


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MMsINC code: MMs00326944

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O=C(NC1CC(NC(C1)(C)C)(C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H28N2O/c1-12-7-8-14(9-13(12)2)16(21)19-15-10-17(3,4)20-18(5,6)11-15/h7-9,15,20H,10-11H2,1-6H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9016 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -4.10701	SlogP: 3.34244	Reactive groups: 0

Topological Properties
Globularity: 0.0821887	Sterimol/B1: 3.63348	Sterimol/B2: 3.7908	Sterimol/B3: 4.51783
Sterimol/B4: 5.44559	Sterimol/L: 15.629

Surface and Volume Properties
Accessible surface: 565.623	Positive charged surface: 369.994	Negative charged surface: 195.63	Volume: 314.375
Hydrophobic surface: 453.562	Hydrophilic surface: 112.061

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

MMs00326945
ASINEX-ZINC04355365