MMsINC Database Search


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MMsINC code: MMs00771967

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CCNC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C22H26N2O3/c1-27-16-13-23-21(25)19-11-14-24(15-12-19)22(26)20-9-7-18(8-10-20)17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9451 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.47547	SlogP: 2.9684	Reactive groups: 0

Topological Properties
Globularity: 0.0412486	Sterimol/B1: 3.30763	Sterimol/B2: 4.09406	Sterimol/B3: 4.16048
Sterimol/B4: 4.9704	Sterimol/L: 22.019

Surface and Volume Properties
Accessible surface: 673.998	Positive charged surface: 456.546	Negative charged surface: 205.905	Volume: 369.25
Hydrophobic surface: 598.067	Hydrophilic surface: 75.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.