MMsINC Database Search


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MMsINC code: MMs00577713

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O(Cc1ccccc1C(=O)NC1CCCC1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H29NO2/c1-16(2)20-13-12-17(3)14-22(20)26-15-18-8-4-7-11-21(18)23(25)24-19-9-5-6-10-19/h4,7-8,11-14,16,19H,5-6,9-10,15H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5251 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -5.97004	SlogP: 5.63622	Reactive groups: 0

Topological Properties
Globularity: 0.0432345	Sterimol/B1: 2.15243	Sterimol/B2: 3.29489	Sterimol/B3: 3.96194
Sterimol/B4: 10.8053	Sterimol/L: 17.1647

Surface and Volume Properties
Accessible surface: 670.578	Positive charged surface: 441.737	Negative charged surface: 228.841	Volume: 373.375
Hydrophobic surface: 609.77	Hydrophilic surface: 60.808

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.