MMsINC Database Search


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MMsINC code: MMs01268946

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)NC(CCC)C

InChI:

InChI=1/C21H25NO3/c1-3-7-16(2)22-20(23)15-25-21(24)14-17-10-12-19(13-11-17)18-8-5-4-6-9-18/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1016 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.79844	SlogP: 3.74407	Reactive groups: 1

Topological Properties
Globularity: 0.0337686	Sterimol/B1: 2.4492	Sterimol/B2: 3.2593	Sterimol/B3: 4.50954
Sterimol/B4: 7.0242	Sterimol/L: 21.5411

Surface and Volume Properties
Accessible surface: 672.876	Positive charged surface: 419.628	Negative charged surface: 243.122	Volume: 350
Hydrophobic surface: 553.236	Hydrophilic surface: 119.64

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.