MMsINC Database Search


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MMsINC code: MMs00537012

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CCNC(=O)c1ccc(OCCCC)cc1)c1ccccc1C

InChI:

InChI=1/C20H25NO3/c1-3-4-14-23-18-11-9-17(10-12-18)20(22)21-13-15-24-19-8-6-5-7-16(19)2/h5-12H,3-4,13-15H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4054 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.63078	SlogP: 3.98272	Reactive groups: 0

Topological Properties
Globularity: 0.0475482	Sterimol/B1: 2.92416	Sterimol/B2: 3.51631	Sterimol/B3: 4.73866
Sterimol/B4: 8.16274	Sterimol/L: 18.5087

Surface and Volume Properties
Accessible surface: 660.24	Positive charged surface: 437.968	Negative charged surface: 222.272	Volume: 339.25
Hydrophobic surface: 589.575	Hydrophilic surface: 70.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.