MMsINC Database Search


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MMsINC code: MMs00665786

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O=C1N(Cc2c(n(nc2C)C(=O)N2CCCCC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H22N4O3/c1-13-17(12-23-18(25)15-8-4-5-9-16(15)19(23)26)14(2)24(21-13)20(27)22-10-6-3-7-11-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.43 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.53615	SlogP: 3.01654	Reactive groups: 0

Topological Properties
Globularity: 0.111242	Sterimol/B1: 2.04945	Sterimol/B2: 3.69723	Sterimol/B3: 4.93637
Sterimol/B4: 7.19995	Sterimol/L: 16.9597

Surface and Volume Properties
Accessible surface: 602.311	Positive charged surface: 404.136	Negative charged surface: 198.176	Volume: 348.125
Hydrophobic surface: 504.365	Hydrophilic surface: 97.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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.