MMsINC Database Search


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MMsINC code: MMs02701495

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N(C)C2CCCCC2)c2c1cc(cc2)C

InChI:

InChI=1/C18H22N4/c1-12-8-9-14-15(10-12)21-17-16(14)19-11-20-18(17)22(2)13-6-4-3-5-7-13/h8-11,13,21H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9221 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.57685	SlogP: 4.18842	Reactive groups: 0

Topological Properties
Globularity: 0.0378721	Sterimol/B1: 2.44015	Sterimol/B2: 3.37541	Sterimol/B3: 3.38016
Sterimol/B4: 6.54927	Sterimol/L: 17.0885

Surface and Volume Properties
Accessible surface: 542.048	Positive charged surface: 391.971	Negative charged surface: 144.396	Volume: 301
Hydrophobic surface: 470.503	Hydrophilic surface: 71.545

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.