MMsINC Database Search


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MMsINC code: MMs01718510

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1nccc(N2CCCC2)c1

InChI:

InChI=1/C17H19N3O/c1-13-4-6-14(7-5-13)19-17(21)16-12-15(8-9-18-16)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.956 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.20336	SlogP: 3.24252	Reactive groups: 0

Topological Properties
Globularity: 0.0206042	Sterimol/B1: 3.14175	Sterimol/B2: 3.22286	Sterimol/B3: 3.29014
Sterimol/B4: 6.48721	Sterimol/L: 17.5002

Surface and Volume Properties
Accessible surface: 546.349	Positive charged surface: 381.977	Negative charged surface: 164.372	Volume: 284
Hydrophobic surface: 472.504	Hydrophilic surface: 73.845

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.