MMsINC Database Search


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MMsINC code: MMs02758939

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7265 kcal/mol

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

Topological Properties
Globularity: 0.17545	Sterimol/B1: 2.22259	Sterimol/B2: 3.19653	Sterimol/B3: 6.97185
Sterimol/B4: 8.82025	Sterimol/L: 13.0891

Surface and Volume Properties
Accessible surface: 545.477	Positive charged surface: 329.927	Negative charged surface: 181.65	Volume: 309.375
Hydrophobic surface: 476.489	Hydrophilic surface: 68.988

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.