MMsINC Database Search


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MMsINC code: MMs00490843

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)CC(C)C)C

InChI:

InChI=1/C21H25NO3/c1-15(2)14-18(21(24)25-3)22-20(23)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19H,14H2,1-3H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.243 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.20253	SlogP: 3.5224	Reactive groups: 0

Topological Properties
Globularity: 0.326796	Sterimol/B1: 2.18499	Sterimol/B2: 3.30094	Sterimol/B3: 7.25908
Sterimol/B4: 7.97503	Sterimol/L: 15.2165

Surface and Volume Properties
Accessible surface: 608.768	Positive charged surface: 397.907	Negative charged surface: 210.861	Volume: 346.375
Hydrophobic surface: 518.514	Hydrophilic surface: 90.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.