MMsINC Database Search


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MMsINC code: MMs01296783

Type: Neutral
Formula: C₁₅H₂₂N₄

SMILES:

N\1CCCCC/C/1=N\N=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H22N4/c1-19(2)14-9-7-13(8-10-14)12-17-18-15-6-4-3-5-11-16-15/h7-10,12H,3-6,11H2,1-2H3,(H,16,18)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9787 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -2.4285	SlogP: 2.6486	Reactive groups: 0

Topological Properties
Globularity: 0.0213222	Sterimol/B1: 2.69019	Sterimol/B2: 3.31543	Sterimol/B3: 4.17894
Sterimol/B4: 4.29909	Sterimol/L: 17.4224

Surface and Volume Properties
Accessible surface: 535.484	Positive charged surface: 422.678	Negative charged surface: 112.806	Volume: 276.375
Hydrophobic surface: 458.985	Hydrophilic surface: 76.499

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.