MMsINC Database Search


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MMsINC code: MMs02961370

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)NC(CC)(C)C)c1C)-c1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-6-21(4,5)22-20(25)12-13-23-15(2)18(16(3)24)14-19(23)17-10-8-7-9-11-17/h7-11,14H,6,12-13H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8395 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.98084	SlogP: 4.62742	Reactive groups: 0

Topological Properties
Globularity: 0.0519388	Sterimol/B1: 2.77277	Sterimol/B2: 4.14001	Sterimol/B3: 4.87285
Sterimol/B4: 7.57205	Sterimol/L: 17.2233

Surface and Volume Properties
Accessible surface: 624.829	Positive charged surface: 385.296	Negative charged surface: 239.533	Volume: 355.375
Hydrophobic surface: 502.113	Hydrophilic surface: 122.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.