MMsINC Database Search


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MMsINC code: MMs01729382

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(cc(nc1NCc1ccccc1)NCc1ccccc1)C

InChI:

InChI=1/C19H20N4/c1-15-12-18(20-13-16-8-4-2-5-9-16)23-19(22-15)21-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1539 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.64285	SlogP: 4.54202	Reactive groups: 0

Topological Properties
Globularity: 0.0573005	Sterimol/B1: 1.969	Sterimol/B2: 3.61642	Sterimol/B3: 3.61917
Sterimol/B4: 8.549	Sterimol/L: 18.2888

Surface and Volume Properties
Accessible surface: 611.895	Positive charged surface: 387.615	Negative charged surface: 224.28	Volume: 316.375
Hydrophobic surface: 528.268	Hydrophilic surface: 83.627

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.