MMsINC Database Search


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MMsINC code: MMs01268561

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CCC)c1CC)cccc2)CC(=O)NC(C)(C)C

InChI:

InChI=1/C21H28N2O3/c1-6-10-16-14(7-2)19(15-11-8-9-12-17(15)22-16)20(25)26-13-18(24)23-21(3,4)5/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9812 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -5.21542	SlogP: 3.82114	Reactive groups: 0

Topological Properties
Globularity: 0.110361	Sterimol/B1: 2.18356	Sterimol/B2: 2.44131	Sterimol/B3: 6.20406
Sterimol/B4: 10.1316	Sterimol/L: 16.8898

Surface and Volume Properties
Accessible surface: 667.115	Positive charged surface: 429.253	Negative charged surface: 232.544	Volume: 367.625
Hydrophobic surface: 495.313	Hydrophilic surface: 171.802

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.