MMsINC Database Search


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MMsINC code: MMs01751938

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CC(C2)C)C)c2c1cc(cc2)C

InChI:

InChI=1/C18H22N4/c1-11-4-5-14-15(7-11)21-17-16(14)19-10-20-18(17)22-8-12(2)6-13(3)9-22/h4-5,7,10,12-13,21H,6,8-9H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4871 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.2634	SlogP: 3.90182	Reactive groups: 0

Topological Properties
Globularity: 0.0732879	Sterimol/B1: 3.02206	Sterimol/B2: 3.62447	Sterimol/B3: 4.1902
Sterimol/B4: 7.94699	Sterimol/L: 14.9361

Surface and Volume Properties
Accessible surface: 546.829	Positive charged surface: 385.87	Negative charged surface: 155.946	Volume: 301.5
Hydrophobic surface: 427.965	Hydrophilic surface: 118.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.