MMsINC Database Search


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MMsINC code: MMs00100757

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

o1cccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)C(C)C)cc1

InChI:

InChI=1/C19H23N3O3/c1-14(2)19(24)22-11-9-21(10-12-22)16-7-5-15(6-8-16)20-18(23)17-4-3-13-25-17/h3-8,13-14H,9-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.726 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.66017	SlogP: 2.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0383615	Sterimol/B1: 3.38953	Sterimol/B2: 3.85504	Sterimol/B3: 4.07491
Sterimol/B4: 4.17357	Sterimol/L: 20.6059

Surface and Volume Properties
Accessible surface: 605.836	Positive charged surface: 385.885	Negative charged surface: 219.951	Volume: 333.625
Hydrophobic surface: 477.586	Hydrophilic surface: 128.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.