MMsINC Database Search


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MMsINC code: MMs00752777

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)N(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C24H23NO3/c1-2-28-24(27)22(18-19-12-6-3-7-13-19)23(26)25(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22H,2,18H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.555 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -5.62607	SlogP: 4.77327	Reactive groups: 0

Topological Properties
Globularity: 0.230582	Sterimol/B1: 2.4711	Sterimol/B2: 3.72542	Sterimol/B3: 6.87269
Sterimol/B4: 7.29416	Sterimol/L: 16.3058

Surface and Volume Properties
Accessible surface: 627.659	Positive charged surface: 372.252	Negative charged surface: 255.408	Volume: 374.5
Hydrophobic surface: 572.252	Hydrophilic surface: 55.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.