MMsINC Database Search


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MMsINC code: MMs00718468

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C(=O)Nc1ccc(OCCC)cc1

InChI:

InChI=1/C21H26N2O5/c1-4-13-28-17-8-6-16(7-9-17)23-21(25)20(24)22-12-11-15-5-10-18(26-2)19(14-15)27-3/h5-10,14H,4,11-13H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.264 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.26903	SlogP: 2.78997	Reactive groups: 0

Topological Properties
Globularity: 0.0200757	Sterimol/B1: 3.29888	Sterimol/B2: 3.49186	Sterimol/B3: 4.53653
Sterimol/B4: 5.03403	Sterimol/L: 25.3667

Surface and Volume Properties
Accessible surface: 725.874	Positive charged surface: 522.579	Negative charged surface: 203.295	Volume: 377.375
Hydrophobic surface: 580.133	Hydrophilic surface: 145.741

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