MMsINC Database Search


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MMsINC code: MMs01725734

Type: Neutral
Formula: C₂₃H₃₁NO₂

SMILES:

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

InChI:

InChI=1/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.839 kcal/mol

Physical Properties
Molecular Weight: 353.506 g/mol	logS: -4.30831	SlogP: 4.6546	Reactive groups: 0

Topological Properties
Globularity: 0.679795	Sterimol/B1: 2.62076	Sterimol/B2: 2.9061	Sterimol/B3: 7.61154
Sterimol/B4: 8.54896	Sterimol/L: 12.6007

Surface and Volume Properties
Accessible surface: 580.135	Positive charged surface: 380.859	Negative charged surface: 199.276	Volume: 374.75
Hydrophobic surface: 529.736	Hydrophilic surface: 50.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.