MMsINC Database Search


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MMsINC code: MMs02290314

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)Cc1ccccc1CCO

InChI:

InChI=1/C20H25NO4/c1-24-18-8-7-15(13-19(18)25-2)9-11-21-20(23)14-17-6-4-3-5-16(17)10-12-22/h3-8,13,22H,9-12,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3768 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.3551	SlogP: 2.13991	Reactive groups: 0

Topological Properties
Globularity: 0.0627895	Sterimol/B1: 2.97142	Sterimol/B2: 3.50181	Sterimol/B3: 4.77114
Sterimol/B4: 7.08368	Sterimol/L: 18.3269

Surface and Volume Properties
Accessible surface: 662.426	Positive charged surface: 484.452	Negative charged surface: 177.974	Volume: 347.375
Hydrophobic surface: 549.925	Hydrophilic surface: 112.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.