MMsINC Database Search


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MMsINC code: MMs00116180

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(NCc1ccncc1)CCC1CCCCC1

InChI:

InChI=1/C15H22N2O/c18-15(7-6-13-4-2-1-3-5-13)17-12-14-8-10-16-11-9-14/h8-11,13H,1-7,12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7907 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.47128	SlogP: 3.3247	Reactive groups: 0

Topological Properties
Globularity: 0.0515939	Sterimol/B1: 2.82424	Sterimol/B2: 3.0349	Sterimol/B3: 4.23502
Sterimol/B4: 4.86357	Sterimol/L: 16.4636

Surface and Volume Properties
Accessible surface: 519.893	Positive charged surface: 409.145	Negative charged surface: 110.749	Volume: 262.5
Hydrophobic surface: 451.522	Hydrophilic surface: 68.371

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.