MMsINC Database Search


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MMsINC code: MMs02304948

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1ccc(cc1)C(N(CCO)CCO)C(=O)Cc1ccccc1

InChI:

InChI=1/C20H25NO4/c1-25-18-9-7-17(8-10-18)20(21(11-13-22)12-14-23)19(24)15-16-5-3-2-4-6-16/h2-10,20,22-23H,11-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=248.016 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.06235	SlogP: 1.93017	Reactive groups: 1

Topological Properties
Globularity: 0.250893	Sterimol/B1: 2.21309	Sterimol/B2: 4.38884	Sterimol/B3: 4.71432
Sterimol/B4: 10.1443	Sterimol/L: 14.7061

Surface and Volume Properties
Accessible surface: 591.09	Positive charged surface: 440.642	Negative charged surface: 150.448	Volume: 337.625
Hydrophobic surface: 491.032	Hydrophilic surface: 100.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02304949
NCID-ZINC01668863