MMsINC Database Search


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MMsINC code: MMs02688433

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NCCC=1CCCCC=1)c1ccncc1

InChI:

InChI=1/C14H18N2O/c17-14(13-7-9-15-10-8-13)16-11-6-12-4-2-1-3-5-12/h4,7-10H,1-3,5-6,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8072 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.24022	SlogP: 2.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0569457	Sterimol/B1: 2.51984	Sterimol/B2: 3.10488	Sterimol/B3: 3.75178
Sterimol/B4: 5.09934	Sterimol/L: 16.0231

Surface and Volume Properties
Accessible surface: 483.095	Positive charged surface: 357.277	Negative charged surface: 125.819	Volume: 240.875
Hydrophobic surface: 412.479	Hydrophilic surface: 70.616

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.