MMsINC Database Search


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MMsINC code: MMs01456257

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O(C)c1ccc(cc1)C([NH+](C)C)CNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H23N3O2/c1-24(2)20(16-8-11-17(26-3)12-9-16)14-22-21(25)19-13-10-15-6-4-5-7-18(15)23-19/h4-13,20H,14H2,1-3H3,(H,22,25)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7818 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -3.96425	SlogP: 1.9545	Reactive groups: 0

Topological Properties
Globularity: 0.0502779	Sterimol/B1: 2.51921	Sterimol/B2: 2.95645	Sterimol/B3: 4.76929
Sterimol/B4: 7.80371	Sterimol/L: 20.0979

Surface and Volume Properties
Accessible surface: 635.43	Positive charged surface: 456.326	Negative charged surface: 173.926	Volume: 358.5
Hydrophobic surface: 540.297	Hydrophilic surface: 95.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01456256
ENAMINE-ZINC03459446