MMsINC Database Search


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MMsINC code: MMs00076690

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CC)c1ccc(NCc2nc3c(n2C)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.265 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.47236	SlogP: 4.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0460689	Sterimol/B1: 2.81298	Sterimol/B2: 4.30266	Sterimol/B3: 4.3306
Sterimol/B4: 4.36987	Sterimol/L: 18.7999

Surface and Volume Properties
Accessible surface: 565.416	Positive charged surface: 373.756	Negative charged surface: 191.66	Volume: 287
Hydrophobic surface: 491.094	Hydrophilic surface: 74.322

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.