MMsINC Database Search


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MMsINC code: MMs01208937

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(NCCC)c1n(CC=C)c(C)c(CC)c1C

InChI:

InChI=1/C15H24N2O/c1-6-9-16-15(18)14-11(4)13(8-3)12(5)17(14)10-7-2/h7H,2,6,8-10H2,1,3-5H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1682 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -2.19592	SlogP: 3.25951	Reactive groups: 0

Topological Properties
Globularity: 0.10639	Sterimol/B1: 2.83286	Sterimol/B2: 4.26032	Sterimol/B3: 4.476
Sterimol/B4: 6.77011	Sterimol/L: 13.86

Surface and Volume Properties
Accessible surface: 533.911	Positive charged surface: 367.221	Negative charged surface: 166.69	Volume: 280
Hydrophobic surface: 397.573	Hydrophilic surface: 136.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.