MMsINC Database Search


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MMsINC code: MMs01003188

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

Oc1cc(ccc1)-c1nc2n(C=CC=N2)c1Nc1cc(cc(c1)C)C

InChI:

InChI=1/C20H18N4O/c1-13-9-14(2)11-16(10-13)22-19-18(15-5-3-6-17(25)12-15)23-20-21-7-4-8-24(19)20/h3-12,22,25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.281 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.97575	SlogP: 4.80274	Reactive groups: 0

Topological Properties
Globularity: 0.183414	Sterimol/B1: 2.21982	Sterimol/B2: 5.36692	Sterimol/B3: 6.41885
Sterimol/B4: 7.52981	Sterimol/L: 14.1596

Surface and Volume Properties
Accessible surface: 590.434	Positive charged surface: 366.367	Negative charged surface: 224.067	Volume: 324.75
Hydrophobic surface: 450.069	Hydrophilic surface: 140.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.