MMsINC Database Search


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MMsINC code: MMs01200456

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O1CC(N(C(=O)c2ccc(cc2)CC)C12CCCCC2)C(=O)NC1CC1

InChI:

InChI=1/C21H28N2O3/c1-2-15-6-8-16(9-7-15)20(25)23-18(19(24)22-17-10-11-17)14-26-21(23)12-4-3-5-13-21/h6-9,17-18H,2-5,10-14H2,1H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=286.624 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -4.95769	SlogP: 3.02897	Reactive groups: 0

Topological Properties
Globularity: 0.107084	Sterimol/B1: 2.40424	Sterimol/B2: 2.9737	Sterimol/B3: 4.79072
Sterimol/B4: 9.01244	Sterimol/L: 14.2787

Surface and Volume Properties
Accessible surface: 580.271	Positive charged surface: 409.993	Negative charged surface: 170.278	Volume: 350.875
Hydrophobic surface: 485.725	Hydrophilic surface: 94.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.