MMsINC Database Search


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MMsINC code: MMs02869919

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(CC=C)c1ccc(cc1)\C=N\NC(=O)c1n2C=C(C=Cc2nc1C)C

InChI:

InChI=1/C20H20N4O2/c1-4-11-26-17-8-6-16(7-9-17)12-21-23-20(25)19-15(3)22-18-10-5-14(2)13-24(18)19/h4-10,12-13H,1,11H2,2-3H3,(H,23,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8792 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -3.79886	SlogP: 3.40782	Reactive groups: 0

Topological Properties
Globularity: 0.0497945	Sterimol/B1: 1.97401	Sterimol/B2: 2.98872	Sterimol/B3: 5.20808
Sterimol/B4: 9.38142	Sterimol/L: 20.8884

Surface and Volume Properties
Accessible surface: 675.04	Positive charged surface: 393.663	Negative charged surface: 281.377	Volume: 345.25
Hydrophobic surface: 515.998	Hydrophilic surface: 159.042

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.