MMsINC Database Search


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MMsINC code: MMs03240584

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1cc(ccc1)C(n1nnc2c1cccc2)C(CC)C

InChI:

InChI=1/C16H18N4/c1-3-12(2)16(13-7-6-10-17-11-13)20-15-9-5-4-8-14(15)18-19-20/h4-12,16H,3H2,1-2H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0741 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -2.8064	SlogP: 3.5573	Reactive groups: 0

Topological Properties
Globularity: 0.224937	Sterimol/B1: 2.27448	Sterimol/B2: 3.81294	Sterimol/B3: 4.07954
Sterimol/B4: 9.1956	Sterimol/L: 12.5604

Surface and Volume Properties
Accessible surface: 499.274	Positive charged surface: 304.56	Negative charged surface: 194.714	Volume: 273
Hydrophobic surface: 398.743	Hydrophilic surface: 100.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.