MMsINC Database Search


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MMsINC code: MMs01153371

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCCCC

InChI:

InChI=1/C23H26N2O2/c1-3-4-5-8-14-24-23(26)20-16-22(17-10-9-11-18(15-17)27-2)25-21-13-7-6-12-19(20)21/h6-7,9-13,15-16H,3-5,8,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9588 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.63975	SlogP: 5.2205	Reactive groups: 0

Topological Properties
Globularity: 0.00935815	Sterimol/B1: 2.42793	Sterimol/B2: 2.61393	Sterimol/B3: 3.76819
Sterimol/B4: 10.0927	Sterimol/L: 20.263

Surface and Volume Properties
Accessible surface: 688.669	Positive charged surface: 468.026	Negative charged surface: 211.012	Volume: 373.75
Hydrophobic surface: 599.348	Hydrophilic surface: 89.321

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.