MMsINC Database Search


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MMsINC code: MMs00925865

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(CCCC(=O)N1CCC(CC1)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H26N2O3/c1-15-9-11-22(12-10-15)19(23)8-5-13-25-18-14-20(24)21(2)17-7-4-3-6-16(17)18/h3-4,6-7,14-15H,5,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2017 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.61525	SlogP: 3.0592	Reactive groups: 0

Topological Properties
Globularity: 0.0214457	Sterimol/B1: 2.49111	Sterimol/B2: 4.13125	Sterimol/B3: 4.41704
Sterimol/B4: 6.14093	Sterimol/L: 19.4093

Surface and Volume Properties
Accessible surface: 630.315	Positive charged surface: 462.486	Negative charged surface: 167.83	Volume: 343.25
Hydrophobic surface: 534.869	Hydrophilic surface: 95.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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.