MMsINC Database Search


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MMsINC code: MMs00292835

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(NCCCc1[nH]c2c(n1)cccc2)C1CCCCC1

InChI:

InChI=1/C17H23N3O/c21-17(13-7-2-1-3-8-13)18-12-6-11-16-19-14-9-4-5-10-15(14)20-16/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4179 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -3.90029	SlogP: 3.19197	Reactive groups: 0

Topological Properties
Globularity: 0.0266163	Sterimol/B1: 2.51284	Sterimol/B2: 3.54034	Sterimol/B3: 3.92466
Sterimol/B4: 4.83256	Sterimol/L: 18.7686

Surface and Volume Properties
Accessible surface: 580.949	Positive charged surface: 418.932	Negative charged surface: 162.018	Volume: 294.75
Hydrophobic surface: 498.52	Hydrophilic surface: 82.429

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.