MMsINC Database Search


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MMsINC code: MMs02807641

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1CC(CC(C1)C)C)c1cccnc1

InChI:

InChI=1/C13H18N2O/c1-10-6-11(2)9-15(8-10)13(16)12-4-3-5-14-7-12/h3-5,7,10-11H,6,8-9H2,1-2H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3132 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.32457	SlogP: 2.1997	Reactive groups: 0

Topological Properties
Globularity: 0.101172	Sterimol/B1: 1.969	Sterimol/B2: 2.74233	Sterimol/B3: 3.56421
Sterimol/B4: 7.36254	Sterimol/L: 13.3536

Surface and Volume Properties
Accessible surface: 441.568	Positive charged surface: 326.477	Negative charged surface: 115.092	Volume: 226.625
Hydrophobic surface: 349.397	Hydrophilic surface: 92.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.