MMsINC Database Search


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MMsINC code: MMs00883471

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(NCCCc1nc2c(n1CCCC)cccc2)CC

InChI:

InChI=1/C17H25N3O/c1-3-5-13-20-15-10-7-6-9-14(15)19-16(20)11-8-12-18-17(21)4-2/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3974 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -3.19311	SlogP: 3.56157	Reactive groups: 0

Topological Properties
Globularity: 0.071196	Sterimol/B1: 2.49373	Sterimol/B2: 2.59686	Sterimol/B3: 4.31515
Sterimol/B4: 9.33302	Sterimol/L: 17.3252

Surface and Volume Properties
Accessible surface: 592.37	Positive charged surface: 415.796	Negative charged surface: 176.573	Volume: 307
Hydrophobic surface: 473.516	Hydrophilic surface: 118.854

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.