MMsINC Database Search


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MMsINC code: MMs01393991

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(C)c(cc1)C)CCC

InChI:

InChI=1/C16H19N5/c1-4-7-21-16-14(9-19-21)15(17-10-18-16)20-13-6-5-11(2)12(3)8-13/h5-6,8-10H,4,7H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8023 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.63737	SlogP: 3.86314	Reactive groups: 0

Topological Properties
Globularity: 0.0236978	Sterimol/B1: 2.63129	Sterimol/B2: 3.41491	Sterimol/B3: 3.45519
Sterimol/B4: 5.0935	Sterimol/L: 17.4624

Surface and Volume Properties
Accessible surface: 553.834	Positive charged surface: 391.926	Negative charged surface: 156.184	Volume: 284.625
Hydrophobic surface: 450.807	Hydrophilic surface: 103.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.