MMsINC Database Search


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MMsINC code: MMs02994894

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1cnc(NCc2ccccc2)cc1NCc1ccccc1

InChI:

InChI=1/C18H18N4/c1-3-7-15(8-4-1)12-19-17-11-18(22-14-21-17)20-13-16-9-5-2-6-10-16/h1-11,14H,12-13H2,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0279 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.03898	SlogP: 4.2336	Reactive groups: 0

Topological Properties
Globularity: 0.0690452	Sterimol/B1: 2.097	Sterimol/B2: 3.61745	Sterimol/B3: 3.6181
Sterimol/B4: 7.99656	Sterimol/L: 18.0338

Surface and Volume Properties
Accessible surface: 581.855	Positive charged surface: 362.704	Negative charged surface: 219.151	Volume: 298.75
Hydrophobic surface: 453.931	Hydrophilic surface: 127.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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.