MMsINC Database Search


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MMsINC code: MMs01636181

Type: Tautomer
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(CC(=O)NCC(=O)N1CCN(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25N3O3/c25-20(17-27-19-9-5-2-6-10-19)22-15-21(26)24-13-11-23(12-14-24)16-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.257 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.48904	SlogP: 1.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0199906	Sterimol/B1: 2.68436	Sterimol/B2: 2.78703	Sterimol/B3: 3.97202
Sterimol/B4: 7.37342	Sterimol/L: 22.1041

Surface and Volume Properties
Accessible surface: 678.639	Positive charged surface: 451.54	Negative charged surface: 227.099	Volume: 363.5
Hydrophobic surface: 577.987	Hydrophilic surface: 100.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01636180
ENAMINE-ZINC05703715