MMsINC Database Search


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MMsINC code: MMs02654245

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(C)(C)C)-c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-21(2,3)22-20(25)19-14-18(15-9-8-12-17(13-15)26-4)23-24(19)16-10-6-5-7-11-16/h5-14H,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1732 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.26503	SlogP: 4.0762	Reactive groups: 0

Topological Properties
Globularity: 0.0410445	Sterimol/B1: 2.3774	Sterimol/B2: 4.04068	Sterimol/B3: 4.86531
Sterimol/B4: 8.60736	Sterimol/L: 17.0507

Surface and Volume Properties
Accessible surface: 632.64	Positive charged surface: 400.77	Negative charged surface: 231.87	Volume: 354.625
Hydrophobic surface: 537.975	Hydrophilic surface: 94.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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.