MMsINC Database Search


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MMsINC code: MMs01750791

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)c1ccc(cc1)C

InChI:

InChI=1/C20H18N4O/c1-3-24-19-16(12-15-6-4-5-7-17(15)21-19)18(23-24)22-20(25)14-10-8-13(2)9-11-14/h4-12H,3H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7599 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.46959	SlogP: 4.43152	Reactive groups: 0

Topological Properties
Globularity: 0.012745	Sterimol/B1: 2.05735	Sterimol/B2: 2.43225	Sterimol/B3: 3.44322
Sterimol/B4: 9.97118	Sterimol/L: 17.9518

Surface and Volume Properties
Accessible surface: 600.402	Positive charged surface: 357.412	Negative charged surface: 233.153	Volume: 322.875
Hydrophobic surface: 508.52	Hydrophilic surface: 91.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.