MMsINC Database Search


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MMsINC code: MMs00740661

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)NC1CCCCC1)c1ccccc1CC=C

InChI:

InChI=1/C23H27NO2/c1-2-8-19-9-6-7-12-22(19)26-17-18-13-15-20(16-14-18)23(25)24-21-10-4-3-5-11-21/h2,6-7,9,12-16,21H,1,3-5,8,10-11,17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6782 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -5.97859	SlogP: 5.32297	Reactive groups: 0

Topological Properties
Globularity: 0.0362509	Sterimol/B1: 2.19621	Sterimol/B2: 3.40406	Sterimol/B3: 3.86578
Sterimol/B4: 7.98153	Sterimol/L: 20.4689

Surface and Volume Properties
Accessible surface: 677.186	Positive charged surface: 440.766	Negative charged surface: 236.421	Volume: 368.75
Hydrophobic surface: 588.601	Hydrophilic surface: 88.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.