MMsINC Database Search


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MMsINC code: MMs01324752

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C23H22N2O3/c26-22(25-13-7-2-8-14-25)16-28-23(27)19-15-21(17-9-3-1-4-10-17)24-20-12-6-5-11-18(19)20/h1,3-6,9-12,15H,2,7-8,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6479 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.57106	SlogP: 4.0711	Reactive groups: 0

Topological Properties
Globularity: 0.0156238	Sterimol/B1: 2.50349	Sterimol/B2: 3.04552	Sterimol/B3: 3.21769
Sterimol/B4: 11.4585	Sterimol/L: 17.5508

Surface and Volume Properties
Accessible surface: 661.521	Positive charged surface: 407.872	Negative charged surface: 242.578	Volume: 365.75
Hydrophobic surface: 578.077	Hydrophilic surface: 83.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.