MMsINC Database Search


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MMsINC code: MMs03349551

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(Nc1ccncc1)CCCC1CCCCC1

InChI:

InChI=1/C15H22N2O/c18-15(17-14-9-11-16-12-10-14)8-4-7-13-5-2-1-3-6-13/h9-13H,1-8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9781 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -4.04246	SlogP: 3.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0467423	Sterimol/B1: 2.46485	Sterimol/B2: 2.79075	Sterimol/B3: 3.81448
Sterimol/B4: 4.56779	Sterimol/L: 16.9175

Surface and Volume Properties
Accessible surface: 515.038	Positive charged surface: 405.802	Negative charged surface: 109.236	Volume: 263.75
Hydrophobic surface: 456.384	Hydrophilic surface: 58.654

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.