MMsINC Database Search


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MMsINC code: MMs03236875

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

n1nn(c2c1cccc2)C(CCCC)c1ccc(NC)cc1

InChI:

InChI=1/C18H22N4/c1-3-4-8-17(14-10-12-15(19-2)13-11-14)22-18-9-6-5-7-16(18)20-21-22/h5-7,9-13,17,19H,3-4,8H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7087 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.17445	SlogP: 4.3481	Reactive groups: 0

Topological Properties
Globularity: 0.13562	Sterimol/B1: 2.48866	Sterimol/B2: 3.99497	Sterimol/B3: 4.1637
Sterimol/B4: 9.63288	Sterimol/L: 14.7849

Surface and Volume Properties
Accessible surface: 571.471	Positive charged surface: 376.327	Negative charged surface: 195.144	Volume: 309.625
Hydrophobic surface: 480.695	Hydrophilic surface: 90.776

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.