MMsINC Database Search


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MMsINC code: MMs03252734

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C(Nc1cc(ccc1)/C(=N/NC(=O)CCc1ccccc1)/C)C1CC1

InChI:

InChI=1/C21H23N3O2/c1-15(23-24-20(25)13-10-16-6-3-2-4-7-16)18-8-5-9-19(14-18)22-21(26)17-11-12-17/h2-9,14,17H,10-13H2,1H3,(H,22,26)(H,24,25)/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.943 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.29865	SlogP: 3.50807	Reactive groups: 0

Topological Properties
Globularity: 0.0818853	Sterimol/B1: 2.4512	Sterimol/B2: 3.521	Sterimol/B3: 5.33434
Sterimol/B4: 7.93518	Sterimol/L: 19.4344

Surface and Volume Properties
Accessible surface: 670.902	Positive charged surface: 406.068	Negative charged surface: 264.835	Volume: 352.375
Hydrophobic surface: 527.683	Hydrophilic surface: 143.219

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.