MMsINC Database Search


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MMsINC code: MMs00435989

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CCCCn1nnc2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H19N3O/c1-14-7-6-8-15(13-14)21-12-5-4-11-20-17-10-3-2-9-16(17)18-19-20/h2-3,6-10,13H,4-5,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3667 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.77285	SlogP: 3.86532	Reactive groups: 0

Topological Properties
Globularity: 0.0502103	Sterimol/B1: 3.22124	Sterimol/B2: 3.84595	Sterimol/B3: 4.43232
Sterimol/B4: 4.55782	Sterimol/L: 18.322

Surface and Volume Properties
Accessible surface: 570.738	Positive charged surface: 336.309	Negative charged surface: 234.429	Volume: 288.625
Hydrophobic surface: 504.109	Hydrophilic surface: 66.629

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.