MMsINC Database Search


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MMsINC code: MMs00399871

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

OC(=O)c1ccc(cc1)-c1ncc(cc1)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C23H23NO2/c1-2-3-4-5-17-6-8-18(9-7-17)21-14-15-22(24-16-21)19-10-12-20(13-11-19)23(25)26/h6-16H,2-5H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.293 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -7.4525	SlogP: 5.84647	Reactive groups: 0

Topological Properties
Globularity: 0.0201431	Sterimol/B1: 2.45845	Sterimol/B2: 3.70599	Sterimol/B3: 3.80682
Sterimol/B4: 4.40464	Sterimol/L: 23.4581

Surface and Volume Properties
Accessible surface: 655.963	Positive charged surface: 391.617	Negative charged surface: 248.81	Volume: 355.75
Hydrophobic surface: 524.034	Hydrophilic surface: 131.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00399872
ASINEX-ZINC04903366