MMsINC Database Search


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MMsINC code: MMs02249109

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(N1CC2C(CCCC2)CC1)c1cccnc1

InChI:

InChI=1/C15H20N2O/c18-15(13-6-3-8-16-10-13)17-9-7-12-4-1-2-5-14(12)11-17/h3,6,8,10,12,14H,1-2,4-5,7,9,11H2/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1277 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.56642	SlogP: 2.7339	Reactive groups: 0

Topological Properties
Globularity: 0.179417	Sterimol/B1: 2.54931	Sterimol/B2: 3.6969	Sterimol/B3: 4.99698
Sterimol/B4: 5.02007	Sterimol/L: 12.7735

Surface and Volume Properties
Accessible surface: 450.759	Positive charged surface: 346.118	Negative charged surface: 104.641	Volume: 248.25
Hydrophobic surface: 402.157	Hydrophilic surface: 48.602

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.