MMsINC Database Search


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MMsINC code: MMs02404863

Type: Neutral
Formula: C₂₂H₃₁NO₂

SMILES:

O(C)c1ccc(cc1)C(NC(C(O)CCC)CC)Cc1ccccc1

InChI:

InChI=1/C22H31NO2/c1-4-9-22(24)20(5-2)23-21(16-17-10-7-6-8-11-17)18-12-14-19(25-3)15-13-18/h6-8,10-15,20-24H,4-5,9,16H2,1-3H3/t20-,21+,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9003 kcal/mol

Physical Properties
Molecular Weight: 341.495 g/mol	logS: -4.37577	SlogP: 4.60367	Reactive groups: 0

Topological Properties
Globularity: 0.162317	Sterimol/B1: 2.22592	Sterimol/B2: 3.77755	Sterimol/B3: 4.31028
Sterimol/B4: 10.4999	Sterimol/L: 15.4447

Surface and Volume Properties
Accessible surface: 637.52	Positive charged surface: 447.46	Negative charged surface: 190.06	Volume: 371.5
Hydrophobic surface: 561.439	Hydrophilic surface: 76.081

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

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

MMs02404864
NCID-ZINC04777651