MMsINC Database Search


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MMsINC code: MMs01557389

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)C(C(=O)Nc1c(cc(cc1C)C)C)C

InChI:

InChI=1/C21H25NO3/c1-12-9-15(4)19(16(5)10-12)22-20(23)17(6)25-21(24)18-8-7-13(2)14(3)11-18/h7-11,17H,1-6H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.697 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.83295	SlogP: 4.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0602715	Sterimol/B1: 2.44685	Sterimol/B2: 3.24705	Sterimol/B3: 4.91026
Sterimol/B4: 6.48426	Sterimol/L: 18.7344

Surface and Volume Properties
Accessible surface: 639.86	Positive charged surface: 384.527	Negative charged surface: 255.333	Volume: 351.25
Hydrophobic surface: 564.61	Hydrophilic surface: 75.25

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.