MMsINC Database Search


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MMsINC code: MMs01747007

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

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

InChI:

InChI=1/C20H18N4O2/c1-3-24-19-16(12-14-6-4-5-7-17(14)21-19)18(23-24)22-20(25)13-8-10-15(26-2)11-9-13/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)=95.1013 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -6.04605	SlogP: 4.1317	Reactive groups: 0

Topological Properties
Globularity: 0.0123826	Sterimol/B1: 2.05446	Sterimol/B2: 2.3855	Sterimol/B3: 3.44698
Sterimol/B4: 10.1177	Sterimol/L: 18.2497

Surface and Volume Properties
Accessible surface: 614.577	Positive charged surface: 389.104	Negative charged surface: 215.637	Volume: 332
Hydrophobic surface: 512.135	Hydrophilic surface: 102.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.