MMsINC Database Search


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MMsINC code: MMs03532721

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1nn(c2c1cccc2)C1CCN(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C22H20N4/c1-2-8-17(9-3-1)16-25-15-14-21(18-10-4-6-12-20(18)25)26-22-13-7-5-11-19(22)23-24-26/h1-13,21H,14-16H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.576 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -4.86449	SlogP: 4.7929	Reactive groups: 0

Topological Properties
Globularity: 0.0886343	Sterimol/B1: 2.94608	Sterimol/B2: 3.64883	Sterimol/B3: 3.97296
Sterimol/B4: 8.29313	Sterimol/L: 16.4403

Surface and Volume Properties
Accessible surface: 587.622	Positive charged surface: 324.711	Negative charged surface: 262.911	Volume: 339
Hydrophobic surface: 534.171	Hydrophilic surface: 53.451

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: 0

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Ions/Tautomers related molecules: no related molecules available.