MMsINC Database Search


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MMsINC code: MMs00554892

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(C(=O)CCCCCCCCC(=O)N(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H29NO3/c1-27-23(26)19-13-5-3-2-4-12-18-22(25)24(20-14-8-6-9-15-20)21-16-10-7-11-17-21/h6-11,14-17H,2-5,12-13,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7635 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.94127	SlogP: 5.6451	Reactive groups: 1

Topological Properties
Globularity: 0.0303613	Sterimol/B1: 3.63725	Sterimol/B2: 3.67171	Sterimol/B3: 5.00844
Sterimol/B4: 6.22748	Sterimol/L: 22.9809

Surface and Volume Properties
Accessible surface: 721.276	Positive charged surface: 502.324	Negative charged surface: 218.952	Volume: 385.25
Hydrophobic surface: 652.345	Hydrophilic surface: 68.931

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

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Ions/Tautomers related molecules: no related molecules available.