MMsINC Database Search


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MMsINC code: MMs02032215

Type: Neutral
Formula: C₂₄H₃₃NO₂

SMILES:

O(C(CC)c1ccccc1)CC(O)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H33NO2/c1-2-24(22-11-7-4-8-12-22)27-19-23(26)18-25-15-13-21(14-16-25)17-20-9-5-3-6-10-20/h3-12,21,23-24,26H,2,13-19H2,1H3/t23-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1444 kcal/mol

Physical Properties
Molecular Weight: 367.533 g/mol	logS: -4.49694	SlogP: 4.56537	Reactive groups: 0

Topological Properties
Globularity: 0.085275	Sterimol/B1: 2.38711	Sterimol/B2: 4.87779	Sterimol/B3: 5.41343
Sterimol/B4: 7.26339	Sterimol/L: 20.101

Surface and Volume Properties
Accessible surface: 706.507	Positive charged surface: 487.714	Negative charged surface: 218.793	Volume: 394.75
Hydrophobic surface: 645.048	Hydrophilic surface: 61.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02032216
IFLAB-ZINC04264070