MMsINC Database Search


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MMsINC code: MMs03395855

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N\N=C(\C(C)(C)C)/C)C1CCCCC1

InChI:

InChI=1/C20H29N3O2/c1-14(20(2,3)4)22-23-19(25)16-10-12-17(13-11-16)21-18(24)15-8-6-5-7-9-15/h10-13,15H,5-9H2,1-4H3,(H,21,24)(H,23,25)/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.681 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.74569	SlogP: 4.3572	Reactive groups: 0

Topological Properties
Globularity: 0.0263756	Sterimol/B1: 3.31155	Sterimol/B2: 3.73959	Sterimol/B3: 3.90177
Sterimol/B4: 5.48083	Sterimol/L: 19.5136

Surface and Volume Properties
Accessible surface: 637.584	Positive charged surface: 422.382	Negative charged surface: 215.202	Volume: 353.375
Hydrophobic surface: 503.749	Hydrophilic surface: 133.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.