MMsINC Database Search


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MMsINC code: MMs00341272

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CCCn1nnc2c1cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C17H19N3O/c1-2-14-8-10-15(11-9-14)21-13-5-12-20-17-7-4-3-6-16(17)18-19-20/h3-4,6-11H,2,5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0705 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.0863	SlogP: 3.72917	Reactive groups: 0

Topological Properties
Globularity: 0.0417514	Sterimol/B1: 3.39641	Sterimol/B2: 3.71189	Sterimol/B3: 4.07572
Sterimol/B4: 4.80423	Sterimol/L: 18.9989

Surface and Volume Properties
Accessible surface: 565.146	Positive charged surface: 334.567	Negative charged surface: 230.579	Volume: 288.875
Hydrophobic surface: 474.485	Hydrophilic surface: 90.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.