MMsINC Database Search


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MMsINC code: MMs02685517

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

[nH]1c/2c(CCC\C\2=N\N=C2CCCCC2)c2c1cccc2

InChI:

InChI=1/C18H21N3/c1-2-7-13(8-3-1)20-21-17-12-6-10-15-14-9-4-5-11-16(14)19-18(15)17/h4-5,9,11,19H,1-3,6-8,10,12H2/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1501 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -3.86442	SlogP: 4.61337	Reactive groups: 0

Topological Properties
Globularity: 0.0333154	Sterimol/B1: 2.88969	Sterimol/B2: 3.34661	Sterimol/B3: 3.87599
Sterimol/B4: 6.47659	Sterimol/L: 16.4209

Surface and Volume Properties
Accessible surface: 550.296	Positive charged surface: 381.641	Negative charged surface: 163.09	Volume: 289.875
Hydrophobic surface: 502.627	Hydrophilic surface: 47.669

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.