MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00134710

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCc1cccnc1)CCC1CCCC1

InChI:

InChI=1/C14H20N2O/c17-14(8-7-12-4-1-2-5-12)16-11-13-6-3-9-15-10-13/h3,6,9-10,12H,1-2,4-5,7-8,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3531 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.95606	SlogP: 2.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0479065	Sterimol/B1: 2.45037	Sterimol/B2: 2.98328	Sterimol/B3: 3.49284
Sterimol/B4: 4.86416	Sterimol/L: 16.7697

Surface and Volume Properties
Accessible surface: 502.76	Positive charged surface: 386.325	Negative charged surface: 116.435	Volume: 247.25
Hydrophobic surface: 435.453	Hydrophilic surface: 67.307

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.