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MMsINC code: MMs03351018

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O(CCC(C)C)c1ccc(cc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C17H21N3O/c1-14(2)10-12-21-16-8-6-15(7-9-16)13-19-20-17-5-3-4-11-18-17/h3-9,11,13-14H,10,12H2,1-2H3,(H,18,20)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3272 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.66983	SlogP: 3.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0129985	Sterimol/B1: 2.35584	Sterimol/B2: 3.0522	Sterimol/B3: 3.79616
Sterimol/B4: 7.31423	Sterimol/L: 19.3722

Surface and Volume Properties
Accessible surface: 595.585	Positive charged surface: 406.267	Negative charged surface: 189.318	Volume: 297.375
Hydrophobic surface: 483.844	Hydrophilic surface: 111.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.