MMsINC Database Search


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MMsINC code: MMs00829013

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(CC(=O)N)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H18N4O3/c1-12-3-5-15-16(7-12)24-20(23-15)14(10-21)8-13-4-6-17(18(9-13)26-2)27-11-19(22)25/h3-9H,11H2,1-2H3,(H2,22,25)(H,23,24)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.486 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -5.12388	SlogP: 2.8082	Reactive groups: 0

Topological Properties
Globularity: 0.150553	Sterimol/B1: 2.22944	Sterimol/B2: 2.82674	Sterimol/B3: 4.87155
Sterimol/B4: 10.7764	Sterimol/L: 13.8236

Surface and Volume Properties
Accessible surface: 629.725	Positive charged surface: 403.201	Negative charged surface: 226.524	Volume: 339.375
Hydrophobic surface: 403.317	Hydrophilic surface: 226.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.