MMsINC Database Search


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MMsINC code: MMs00318676

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(NC1CCCC1)c1cccnc1N1CCCCC1C

InChI:

InChI=1/C17H25N3O/c1-13-7-4-5-12-20(13)16-15(10-6-11-18-16)17(21)19-14-8-2-3-9-14/h6,10-11,13-14H,2-5,7-9,12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3831 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.54882	SlogP: 3.1328	Reactive groups: 0

Topological Properties
Globularity: 0.143817	Sterimol/B1: 2.24352	Sterimol/B2: 5.00707	Sterimol/B3: 5.75196
Sterimol/B4: 5.94558	Sterimol/L: 14.1538

Surface and Volume Properties
Accessible surface: 545.593	Positive charged surface: 421.629	Negative charged surface: 123.965	Volume: 298.125
Hydrophobic surface: 503.622	Hydrophilic surface: 41.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.