MMsINC Database Search


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MMsINC code: MMs00081272

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1CN(CCc2ccccc2)C(N)=C1C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H18N4O2/c21-18-17(19-22-15-9-5-4-8-14(15)20(26)23-19)16(25)12-24(18)11-10-13-6-2-1-3-7-13/h1-9H,10-12,21H2,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7063 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.72718	SlogP: 1.75767	Reactive groups: 1

Topological Properties
Globularity: 0.0135635	Sterimol/B1: 2.69828	Sterimol/B2: 2.80981	Sterimol/B3: 3.7282
Sterimol/B4: 6.84828	Sterimol/L: 18.6029

Surface and Volume Properties
Accessible surface: 599.332	Positive charged surface: 358.593	Negative charged surface: 240.739	Volume: 325.25
Hydrophobic surface: 432.119	Hydrophilic surface: 167.213

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.