MMsINC Database Search


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MMsINC code: MMs02688676

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc(Nc2ccc(cc2)C)cc1Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H20N4/c1-13-4-8-16(9-5-13)22-18-12-19(21-15(3)20-18)23-17-10-6-14(2)7-11-17/h4-12H,1-3H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9575 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.09103	SlogP: 4.88906	Reactive groups: 0

Topological Properties
Globularity: 0.0197159	Sterimol/B1: 2.8424	Sterimol/B2: 2.87622	Sterimol/B3: 3.18953
Sterimol/B4: 5.53567	Sterimol/L: 18.7287

Surface and Volume Properties
Accessible surface: 594.245	Positive charged surface: 376.581	Negative charged surface: 217.664	Volume: 313.125
Hydrophobic surface: 526.384	Hydrophilic surface: 67.861

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.