MMsINC Database Search


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MMsINC code: MMs02701230

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CCC2)(C)C)c2c1cccc2C

InChI:

InChI=1/C18H22N4/c1-12-6-4-7-13-14(12)15-16(21-13)17(20-11-19-15)22-9-5-8-18(2,3)10-22/h4,6-7,11,21H,5,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3782 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.2634	SlogP: 4.04592	Reactive groups: 0

Topological Properties
Globularity: 0.0535094	Sterimol/B1: 3.36461	Sterimol/B2: 3.75821	Sterimol/B3: 3.92595
Sterimol/B4: 6.44747	Sterimol/L: 15.5563

Surface and Volume Properties
Accessible surface: 533.77	Positive charged surface: 374.993	Negative charged surface: 153.49	Volume: 300.125
Hydrophobic surface: 428.22	Hydrophilic surface: 105.55

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.