MMsINC Database Search


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MMsINC code: MMs02567409

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C21H25NO3/c1-14-6-12-18(13-7-14)22-19(23)15(2)25-20(24)16-8-10-17(11-9-16)21(3,4)5/h6-13,15H,1-5H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.166 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -6.58375	SlogP: 4.47652	Reactive groups: 0

Topological Properties
Globularity: 0.0319971	Sterimol/B1: 2.48147	Sterimol/B2: 3.33833	Sterimol/B3: 3.60669
Sterimol/B4: 7.64424	Sterimol/L: 19.7369

Surface and Volume Properties
Accessible surface: 646.129	Positive charged surface: 395.139	Negative charged surface: 250.99	Volume: 350.125
Hydrophobic surface: 508.404	Hydrophilic surface: 137.725

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.