MMsINC Database Search


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MMsINC code: MMs00116953

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC1CCCCC1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H18N2O/c19-16(17-13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)18-15/h4-6,9-11,13H,1-3,7-8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8779 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.74361	SlogP: 3.2973	Reactive groups: 0

Topological Properties
Globularity: 0.041798	Sterimol/B1: 3.14313	Sterimol/B2: 3.53013	Sterimol/B3: 3.55773
Sterimol/B4: 5.39789	Sterimol/L: 16.1169

Surface and Volume Properties
Accessible surface: 501.133	Positive charged surface: 322.931	Negative charged surface: 172.667	Volume: 259
Hydrophobic surface: 442.425	Hydrophilic surface: 58.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.