MMsINC Database Search


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MMsINC code: MMs02306109

Type: Neutral
Formula: C₁₁H₁₈N₂O

SMILES:

O(CCN(CC)CC)c1ncccc1

InChI:

InChI=1/C11H18N2O/c1-3-13(4-2)9-10-14-11-7-5-6-8-12-11/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7055 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -1.04069	SlogP: 1.8022	Reactive groups: 0

Topological Properties
Globularity: 0.148591	Sterimol/B1: 2.17567	Sterimol/B2: 2.54697	Sterimol/B3: 5.27871
Sterimol/B4: 5.97007	Sterimol/L: 12.5856

Surface and Volume Properties
Accessible surface: 444.937	Positive charged surface: 338.096	Negative charged surface: 106.841	Volume: 212.625
Hydrophobic surface: 383.933	Hydrophilic surface: 61.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02306110
NCID-ZINC01670016