MMsINC Database Search


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MMsINC code: MMs02467568

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(NC1CC(CCC1C(C)C)C)c1cccnc1

InChI:

InChI=1/C16H24N2O/c1-11(2)14-7-6-12(3)9-15(14)18-16(19)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3,(H,18,19)/t12-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0828 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.49144	SlogP: 3.2722	Reactive groups: 0

Topological Properties
Globularity: 0.204677	Sterimol/B1: 1.99293	Sterimol/B2: 3.7759	Sterimol/B3: 3.82826
Sterimol/B4: 9.03411	Sterimol/L: 12.8284

Surface and Volume Properties
Accessible surface: 506.176	Positive charged surface: 357.256	Negative charged surface: 148.92	Volume: 277
Hydrophobic surface: 405.366	Hydrophilic surface: 100.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.