MMsINC Database Search


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MMsINC code: MMs00748525

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

Oc1ccc(cc1)C1C2=C(N(C3=C1C(=O)CCC3)CC)CCCC2=O

InChI:

InChI=1/C21H23NO3/c1-2-22-15-5-3-7-17(24)20(15)19(13-9-11-14(23)12-10-13)21-16(22)6-4-8-18(21)25/h9-12,19,23H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0407 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -3.35998	SlogP: 3.8255	Reactive groups: 1

Topological Properties
Globularity: 0.446966	Sterimol/B1: 2.36425	Sterimol/B2: 5.84895	Sterimol/B3: 6.0638
Sterimol/B4: 6.85148	Sterimol/L: 11.8934

Surface and Volume Properties
Accessible surface: 542.146	Positive charged surface: 370.027	Negative charged surface: 172.119	Volume: 328
Hydrophobic surface: 411.604	Hydrophilic surface: 130.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.