MMsINC Database Search


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MMsINC code: MMs01461977

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)C1=NN(CCC)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O3/c1-3-13-23-20(25)15-10-6-5-9-14(15)18(22-23)19(24)21-16-11-7-8-12-17(16)26-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.161 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.98846	SlogP: 3.2939	Reactive groups: 0

Topological Properties
Globularity: 0.0425677	Sterimol/B1: 2.10322	Sterimol/B2: 3.03016	Sterimol/B3: 3.23425
Sterimol/B4: 11.0069	Sterimol/L: 14.8026

Surface and Volume Properties
Accessible surface: 630.222	Positive charged surface: 411.505	Negative charged surface: 218.718	Volume: 342.75
Hydrophobic surface: 512.471	Hydrophilic surface: 117.751

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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Ions/Tautomers related molecules: no related molecules available.