MMsINC Database Search


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MMsINC code: MMs01746053

Type: Neutral
Formula: C₁₈H₂₄N₄

SMILES:

n1c(cc(nc1NCc1ccccc1)N1CCC(CC1)C)C

InChI:

InChI=1/C18H24N4/c1-14-8-10-22(11-9-14)17-12-15(2)20-18(21-17)19-13-16-6-4-3-5-7-16/h3-7,12,14H,8-11,13H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0477 kcal/mol

Physical Properties
Molecular Weight: 296.418 g/mol	logS: -4.27527	SlogP: 3.89982	Reactive groups: 0

Topological Properties
Globularity: 0.0533639	Sterimol/B1: 1.969	Sterimol/B2: 3.4444	Sterimol/B3: 3.84815
Sterimol/B4: 9.12059	Sterimol/L: 17.052

Surface and Volume Properties
Accessible surface: 593.834	Positive charged surface: 433.758	Negative charged surface: 160.076	Volume: 312.625
Hydrophobic surface: 515.985	Hydrophilic surface: 77.849

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.