MMsINC Database Search


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MMsINC code: MMs01459087

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C22H26N2O3/c1-14-10-15(2)12-24(11-14)20(25)13-27-22(26)21-16-6-3-4-8-18(16)23-19-9-5-7-17(19)21/h3-4,6,8,14-15H,5,7,9-13H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4539 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.15301	SlogP: 3.38474	Reactive groups: 0

Topological Properties
Globularity: 0.0952262	Sterimol/B1: 2.23578	Sterimol/B2: 5.87094	Sterimol/B3: 6.03952
Sterimol/B4: 7.3813	Sterimol/L: 16.3995

Surface and Volume Properties
Accessible surface: 655.995	Positive charged surface: 443.234	Negative charged surface: 207.939	Volume: 362.75
Hydrophobic surface: 529.257	Hydrophilic surface: 126.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.