MMsINC Database Search


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MMsINC code: MMs01523009

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(NC(=O)C2=NN(CCCC)C(=O)c3c2cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.824 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.17647	SlogP: 3.2939	Reactive groups: 0

Topological Properties
Globularity: 0.0619728	Sterimol/B1: 2.15888	Sterimol/B2: 2.34033	Sterimol/B3: 5.08612
Sterimol/B4: 10.8403	Sterimol/L: 16.3069

Surface and Volume Properties
Accessible surface: 641.839	Positive charged surface: 431.792	Negative charged surface: 210.047	Volume: 341.75
Hydrophobic surface: 533.45	Hydrophilic surface: 108.389

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.