MMsINC Database Search


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MMsINC code: MMs01023320

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CCCC1

InChI:

InChI=1/C17H23N3O2/c1-3-11(2)15-16(21)19-14-10-12(6-7-13(14)18-15)17(22)20-8-4-5-9-20/h6-7,10-11,15,18H,3-5,8-9H2,1-2H3,(H,19,21)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.528 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.37076	SlogP: 2.7013	Reactive groups: 0

Topological Properties
Globularity: 0.100362	Sterimol/B1: 2.3961	Sterimol/B2: 2.42103	Sterimol/B3: 5.69332
Sterimol/B4: 7.31236	Sterimol/L: 14.4063

Surface and Volume Properties
Accessible surface: 542.334	Positive charged surface: 381.314	Negative charged surface: 161.021	Volume: 299.5
Hydrophobic surface: 383.159	Hydrophilic surface: 159.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.