MMsINC Database Search


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MMsINC code: MMs02197324

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1ccccc1C(=O)C

InChI:

InChI=1/C23H21NO3/c1-3-6-17-9-14-21(24-15-17)18-10-12-19(13-11-18)23(26)27-22-8-5-4-7-20(22)16(2)25/h4-5,7-15H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.138 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.13916	SlogP: 5.12287	Reactive groups: 0

Topological Properties
Globularity: 0.0353511	Sterimol/B1: 3.43794	Sterimol/B2: 4.22566	Sterimol/B3: 4.39518
Sterimol/B4: 5.44306	Sterimol/L: 21.3419

Surface and Volume Properties
Accessible surface: 657.415	Positive charged surface: 390.821	Negative charged surface: 261.416	Volume: 360.5
Hydrophobic surface: 571.287	Hydrophilic surface: 86.128

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.