MMsINC Database Search


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MMsINC code: MMs03023376

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(c1ccccc1OC)C1CCN(C1)CCOc1ccccc1OC

InChI:

InChI=1/C20H25NO4/c1-22-17-7-3-5-9-19(17)24-14-13-21-12-11-16(15-21)25-20-10-6-4-8-18(20)23-2/h3-10,16H,11-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.222 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.62924	SlogP: 3.2359	Reactive groups: 0

Topological Properties
Globularity: 0.0538554	Sterimol/B1: 2.15541	Sterimol/B2: 2.17521	Sterimol/B3: 4.98531
Sterimol/B4: 7.03521	Sterimol/L: 18.6391

Surface and Volume Properties
Accessible surface: 645.952	Positive charged surface: 496.059	Negative charged surface: 149.893	Volume: 345.375
Hydrophobic surface: 619.449	Hydrophilic surface: 26.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03023377
PUBCHEM-ZINC03616977