MMsINC Database Search


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MMsINC code: MMs02697205

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1cccc(C)c1Nc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C16H18N4/c1-3-11-20-14-9-5-4-8-13(14)18-16(20)19-15-12(2)7-6-10-17-15/h4-10H,3,11H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7124 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.66322	SlogP: 4.15972	Reactive groups: 0

Topological Properties
Globularity: 0.0355555	Sterimol/B1: 2.00123	Sterimol/B2: 2.43733	Sterimol/B3: 3.15842
Sterimol/B4: 9.42825	Sterimol/L: 14.0348

Surface and Volume Properties
Accessible surface: 520.173	Positive charged surface: 349.591	Negative charged surface: 170.582	Volume: 273.25
Hydrophobic surface: 459.683	Hydrophilic surface: 60.49

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.