MMsINC Database Search


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MMsINC code: MMs00416922

Type: Neutral
Formula: C₁₇H₂₂N₆

SMILES:

n1c(nc2n(nnc2c1NC(C)C)Cc1ccccc1)CCC

InChI:

InChI=1/C17H22N6/c1-4-8-14-19-16(18-12(2)3)15-17(20-14)23(22-21-15)11-13-9-6-5-7-10-13/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2057 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -3.95735	SlogP: 3.30877	Reactive groups: 0

Topological Properties
Globularity: 0.112828	Sterimol/B1: 1.97434	Sterimol/B2: 3.70788	Sterimol/B3: 4.11062
Sterimol/B4: 9.55921	Sterimol/L: 14.9273

Surface and Volume Properties
Accessible surface: 594.938	Positive charged surface: 392.688	Negative charged surface: 202.25	Volume: 316.625
Hydrophobic surface: 437.652	Hydrophilic surface: 157.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.