MMsINC Database Search


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MMsINC code: MMs00336208

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(Nc1ccc(N2CCCC2)cc1)CNC1CCCC1

InChI:

InChI=1/C17H25N3O/c21-17(13-18-14-5-1-2-6-14)19-15-7-9-16(10-8-15)20-11-3-4-12-20/h7-10,14,18H,1-6,11-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.859 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.78962	SlogP: 2.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0229568	Sterimol/B1: 3.13946	Sterimol/B2: 3.15766	Sterimol/B3: 3.15916
Sterimol/B4: 4.85399	Sterimol/L: 18.6818

Surface and Volume Properties
Accessible surface: 575.957	Positive charged surface: 437.292	Negative charged surface: 138.665	Volume: 301.25
Hydrophobic surface: 499.601	Hydrophilic surface: 76.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00336209
ASINEX-ZINC04441010