MMsINC Database Search


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MMsINC code: MMs03237404

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

n1nn(c2c1cccc2)C(C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H22N4/c1-4-21(5-2)16-12-10-15(11-13-16)14(3)22-18-9-7-6-8-17(18)19-20-22/h6-14H,4-5H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2531 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -3.72761	SlogP: 3.9823	Reactive groups: 0

Topological Properties
Globularity: 0.13109	Sterimol/B1: 2.28177	Sterimol/B2: 3.67933	Sterimol/B3: 4.80673
Sterimol/B4: 6.59794	Sterimol/L: 15.4422

Surface and Volume Properties
Accessible surface: 558.412	Positive charged surface: 340.92	Negative charged surface: 217.492	Volume: 308.375
Hydrophobic surface: 432.904	Hydrophilic surface: 125.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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.