MMsINC Database Search


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MMsINC code: MMs02808606

Type: Neutral
Formula: C₁₇H₂₄N₄

SMILES:

n12c3c(nc1NCN(C2)C1CCCC(C)C1C)cccc3

InChI:

InChI=1/C17H24N4/c1-12-6-5-9-15(13(12)2)20-10-18-17-19-14-7-3-4-8-16(14)21(17)11-20/h3-4,7-8,12-13,15H,5-6,9-11H2,1-2H3,(H,18,19)/t12-,13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5762 kcal/mol

Physical Properties
Molecular Weight: 284.407 g/mol	logS: -3.74265	SlogP: 3.7699	Reactive groups: 0

Topological Properties
Globularity: 0.130148	Sterimol/B1: 3.25476	Sterimol/B2: 4.45456	Sterimol/B3: 4.9345
Sterimol/B4: 5.2928	Sterimol/L: 15.2472

Surface and Volume Properties
Accessible surface: 513.961	Positive charged surface: 359.15	Negative charged surface: 154.81	Volume: 292.625
Hydrophobic surface: 398.992	Hydrophilic surface: 114.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.