MMsINC Database Search


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MMsINC code: MMs03414737

Type: Neutral
Formula: C₁₆H₂₁N₅

SMILES:

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

InChI:

InChI=1/C16H21N5/c1-4-9(3)21-10(5-2)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-9H,4-5H2,1-3H3,(H4,17,18,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8327 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -4.04444	SlogP: 3.37777	Reactive groups: 0

Topological Properties
Globularity: 0.0740037	Sterimol/B1: 2.24095	Sterimol/B2: 2.4615	Sterimol/B3: 4.82101
Sterimol/B4: 7.8275	Sterimol/L: 14.6474

Surface and Volume Properties
Accessible surface: 515.353	Positive charged surface: 355.36	Negative charged surface: 149.072	Volume: 284
Hydrophobic surface: 276.326	Hydrophilic surface: 239.027

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.