MMsINC Database Search


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MMsINC code: MMs01058405

Type: Neutral
Formula: C₁₉H₂₂N₆

SMILES:

n1cnc2n3CCCCc3nc2c1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H22N6/c1-2-6-15(7-3-1)23-10-12-24(13-11-23)18-17-19(21-14-20-18)25-9-5-4-8-16(25)22-17/h1-3,6-7,14H,4-5,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.257 kcal/mol

Physical Properties
Molecular Weight: 334.427 g/mol	logS: -3.89444	SlogP: 2.75557	Reactive groups: 0

Topological Properties
Globularity: 0.0358201	Sterimol/B1: 2.96772	Sterimol/B2: 3.10896	Sterimol/B3: 3.44474
Sterimol/B4: 7.17652	Sterimol/L: 18.143

Surface and Volume Properties
Accessible surface: 588.14	Positive charged surface: 459.694	Negative charged surface: 128.446	Volume: 325.875
Hydrophobic surface: 494.036	Hydrophilic surface: 94.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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.