MMsINC Database Search


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MMsINC code: MMs03914273

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)N\N=C\c1ncccc1)cccc2

InChI:

InChI=1/C20H20N4O3/c1-2-3-12-24-16-10-5-4-9-15(16)18(25)17(20(24)27)19(26)23-22-13-14-8-6-7-11-21-14/h4-11,13,25H,2-3,12H2,1H3,(H,23,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.284 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -3.91156	SlogP: 2.6477	Reactive groups: 0

Topological Properties
Globularity: 0.040023	Sterimol/B1: 2.17219	Sterimol/B2: 3.00709	Sterimol/B3: 4.23204
Sterimol/B4: 9.70443	Sterimol/L: 19.0468

Surface and Volume Properties
Accessible surface: 658.424	Positive charged surface: 412.392	Negative charged surface: 246.032	Volume: 347.375
Hydrophobic surface: 478.016	Hydrophilic surface: 180.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.