MMsINC Database Search


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MMsINC code: MMs03414696

Type: Neutral
Formula: C₁₆H₂₁N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C(C)(C)C)CC

InChI:

InChI=1/C16H21N5/c1-5-9-8-10-12(21(9)16(2,3)4)7-6-11-13(10)14(17)20-15(18)19-11/h6-8H,5H2,1-4H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7986 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -4.16988	SlogP: 3.37777	Reactive groups: 0

Topological Properties
Globularity: 0.0683238	Sterimol/B1: 2.16817	Sterimol/B2: 2.50289	Sterimol/B3: 4.62075
Sterimol/B4: 7.28087	Sterimol/L: 14.0092

Surface and Volume Properties
Accessible surface: 495.023	Positive charged surface: 336.916	Negative charged surface: 148.348	Volume: 281.5
Hydrophobic surface: 254.973	Hydrophilic surface: 240.05

Pharmacophoric Properties
Hydrogen bond donors: 2	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.