MMsINC Database Search


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MMsINC code: MMs00130433

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)CC)C1CCCCC1

InChI:

InChI=1/C20H26N2O3/c1-3-19(23)22(16-7-5-4-6-8-16)13-15-11-14-9-10-17(25-2)12-18(14)21-20(15)24/h9-12,16H,3-8,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.01 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.02201	SlogP: 3.602	Reactive groups: 0

Topological Properties
Globularity: 0.101793	Sterimol/B1: 2.25174	Sterimol/B2: 2.3654	Sterimol/B3: 5.5659
Sterimol/B4: 7.83928	Sterimol/L: 16.2079

Surface and Volume Properties
Accessible surface: 588.953	Positive charged surface: 432.2	Negative charged surface: 156.753	Volume: 340
Hydrophobic surface: 478.86	Hydrophilic surface: 110.093

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.