MMsINC Database Search


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MMsINC code: MMs02758940

Type: Neutral
Formula: C₁₇H₂₅N₅

SMILES:

n1nnn(c1C(Nc1ccccc1)C(C)C)C1CCCCC1

InChI:

InChI=1/C17H25N5/c1-13(2)16(18-14-9-5-3-6-10-14)17-19-20-21-22(17)15-11-7-4-8-12-15/h3,5-6,9-10,13,15-16,18H,4,7-8,11-12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8197 kcal/mol

Physical Properties
Molecular Weight: 299.422 g/mol	logS: -2.82754	SlogP: 4.1785	Reactive groups: 0

Topological Properties
Globularity: 0.176442	Sterimol/B1: 2.28339	Sterimol/B2: 3.23041	Sterimol/B3: 6.14958
Sterimol/B4: 6.65658	Sterimol/L: 14.2136

Surface and Volume Properties
Accessible surface: 546.432	Positive charged surface: 335.093	Negative charged surface: 178.163	Volume: 312.75
Hydrophobic surface: 479.269	Hydrophilic surface: 67.163

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

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.