MMsINC Database Search


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MMsINC code: MMs01051834

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O1C2(CCN(CC2)C(OCC)=O)C(C(=O)NC(C)c2ccccc2)=C(C)C1=O

InChI:

InChI=1/C21H26N2O5/c1-4-27-20(26)23-12-10-21(11-13-23)17(14(2)19(25)28-21)18(24)22-15(3)16-8-6-5-7-9-16/h5-9,15H,4,10-13H2,1-3H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.194 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -3.97058	SlogP: 2.8237	Reactive groups: 0

Topological Properties
Globularity: 0.145389	Sterimol/B1: 2.63893	Sterimol/B2: 4.7076	Sterimol/B3: 4.97281
Sterimol/B4: 8.53888	Sterimol/L: 15.4385

Surface and Volume Properties
Accessible surface: 633.436	Positive charged surface: 408.987	Negative charged surface: 224.45	Volume: 370.375
Hydrophobic surface: 484.595	Hydrophilic surface: 148.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.