MMsINC Database Search


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MMsINC code: MMs01778735

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

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

InChI:

InChI=1/C21H27NO3/c1-4-22(5-2)17(3)16-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,24H,4-5,16H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.406 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -4.21149	SlogP: 3.5075	Reactive groups: 0

Topological Properties
Globularity: 0.18423	Sterimol/B1: 2.49362	Sterimol/B2: 4.58597	Sterimol/B3: 5.2628
Sterimol/B4: 6.89769	Sterimol/L: 15.4103

Surface and Volume Properties
Accessible surface: 597.609	Positive charged surface: 385.183	Negative charged surface: 212.426	Volume: 352.875
Hydrophobic surface: 500.833	Hydrophilic surface: 96.776

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

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

MMs01778736
IBS-ZINC01840886