MMsINC Database Search


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MMsINC code: MMs00737729

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccncc1)CCCCCC

InChI:

InChI=1/C12H18N2O/c1-2-3-4-5-6-12(15)14-11-7-9-13-10-8-11/h7-10H,2-6H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9079 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.59884	SlogP: 2.9905	Reactive groups: 0

Topological Properties
Globularity: 0.0231144	Sterimol/B1: 2.54619	Sterimol/B2: 3.09779	Sterimol/B3: 3.63009
Sterimol/B4: 4.13248	Sterimol/L: 16.9324

Surface and Volume Properties
Accessible surface: 471.85	Positive charged surface: 369.151	Negative charged surface: 102.699	Volume: 223.125
Hydrophobic surface: 392.426	Hydrophilic surface: 79.424

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.