MMsINC Database Search


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MMsINC code: MMs01451368

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)c1cccc(C)c1C)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H25NO3/c1-15-8-7-11-19(17(15)3)21(24)25-14-20(23)22-16(2)12-13-18-9-5-4-6-10-18/h4-11,16H,12-14H2,1-3H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5908 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.24537	SlogP: 3.59771	Reactive groups: 0

Topological Properties
Globularity: 0.0401299	Sterimol/B1: 3.19296	Sterimol/B2: 3.56139	Sterimol/B3: 4.20091
Sterimol/B4: 6.40499	Sterimol/L: 20.3424

Surface and Volume Properties
Accessible surface: 654.77	Positive charged surface: 405.701	Negative charged surface: 249.069	Volume: 350.875
Hydrophobic surface: 567.901	Hydrophilic surface: 86.869

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.