MMsINC Database Search


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MMsINC code: MMs01819598

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O1CCN(CC1)c1nc(cc(n1)Nc1ccc(OCC)cc1)C

InChI:

InChI=1/C17H22N4O2/c1-3-23-15-6-4-14(5-7-15)19-16-12-13(2)18-17(20-16)21-8-10-22-11-9-21/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6788 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.73093	SlogP: 2.76392	Reactive groups: 0

Topological Properties
Globularity: 0.0404432	Sterimol/B1: 3.09206	Sterimol/B2: 3.45411	Sterimol/B3: 4.37331
Sterimol/B4: 6.61425	Sterimol/L: 16.3538

Surface and Volume Properties
Accessible surface: 596.56	Positive charged surface: 453.092	Negative charged surface: 143.468	Volume: 309.625
Hydrophobic surface: 502.7	Hydrophilic surface: 93.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.