MMsINC Database Search


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MMsINC code: MMs03210739

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

O(CCCOc1nccc(c1)C)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C21H29NO2/c1-4-18(5-2)16-19-7-9-20(10-8-19)23-13-6-14-24-21-15-17(3)11-12-22-21/h7-12,15,18H,4-6,13-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6615 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -6.05881	SlogP: 5.21659	Reactive groups: 0

Topological Properties
Globularity: 0.0255893	Sterimol/B1: 2.35284	Sterimol/B2: 2.44368	Sterimol/B3: 4.99927
Sterimol/B4: 6.93744	Sterimol/L: 22.4123

Surface and Volume Properties
Accessible surface: 674.662	Positive charged surface: 479.831	Negative charged surface: 194.831	Volume: 354.75
Hydrophobic surface: 602.835	Hydrophilic surface: 71.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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.