MMsINC Database Search


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MMsINC code: MMs00798024

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CCCn1nnc2c1cccc2)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2106 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.73155	SlogP: 3.78364	Reactive groups: 0

Topological Properties
Globularity: 0.0614228	Sterimol/B1: 2.88258	Sterimol/B2: 4.20149	Sterimol/B3: 4.33349
Sterimol/B4: 5.73067	Sterimol/L: 17.2848

Surface and Volume Properties
Accessible surface: 555.927	Positive charged surface: 324.694	Negative charged surface: 231.233	Volume: 286.25
Hydrophobic surface: 494.837	Hydrophilic surface: 61.09

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.