MMsINC Database Search


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MMsINC code: MMs01467418

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(c1C)-c1ccc(cc1)C)C)CC(=O)N1CCCCC1C

InChI:

InChI=1/C22H28N2O3/c1-15-8-10-19(11-9-15)24-17(3)13-20(18(24)4)22(26)27-14-21(25)23-12-6-5-7-16(23)2/h8-11,13,16H,5-7,12,14H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.541 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.17634	SlogP: 3.96036	Reactive groups: 0

Topological Properties
Globularity: 0.0258852	Sterimol/B1: 3.26012	Sterimol/B2: 3.6108	Sterimol/B3: 3.70556
Sterimol/B4: 5.80595	Sterimol/L: 20.5157

Surface and Volume Properties
Accessible surface: 677.614	Positive charged surface: 458.256	Negative charged surface: 219.358	Volume: 374.25
Hydrophobic surface: 598.112	Hydrophilic surface: 79.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.