MMsINC Database Search


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MMsINC code: MMs00520838

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1c(cc(nc1Nc1ccccc1C)N(C)C)C

InChI:

InChI=1/C14H18N4/c1-10-7-5-6-8-12(10)16-14-15-11(2)9-13(17-14)18(3)4/h5-9H,1-4H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2492 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -3.22233	SlogP: 2.90304	Reactive groups: 0

Topological Properties
Globularity: 0.0337977	Sterimol/B1: 2.14762	Sterimol/B2: 2.43671	Sterimol/B3: 3.45294
Sterimol/B4: 7.70273	Sterimol/L: 14.3449

Surface and Volume Properties
Accessible surface: 501.999	Positive charged surface: 368.773	Negative charged surface: 133.226	Volume: 253.25
Hydrophobic surface: 461.11	Hydrophilic surface: 40.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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.