MMsINC Database Search


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MMsINC code: MMs02696840

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

n1c2c(n(C(CCC)C)c1NCc1cccnc1)cccc2

InChI:

InChI=1/C18H22N4/c1-3-7-14(2)22-17-10-5-4-9-16(17)21-18(22)20-13-15-8-6-11-19-12-15/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6173 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -3.97796	SlogP: 4.7664	Reactive groups: 0

Topological Properties
Globularity: 0.120534	Sterimol/B1: 2.48258	Sterimol/B2: 2.52365	Sterimol/B3: 5.3162
Sterimol/B4: 9.26271	Sterimol/L: 15.8001

Surface and Volume Properties
Accessible surface: 570.868	Positive charged surface: 387.35	Negative charged surface: 183.518	Volume: 308.75
Hydrophobic surface: 479.536	Hydrophilic surface: 91.332

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

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.