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MMsINC code: MMs01149699

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NCCN1CCCCC1)C(C)C

InChI:

InChI=1/C19H29N3O2/c1-15(2)24-19(20-11-14-22-12-7-4-8-13-22)21-18(23)17-10-6-5-9-16(17)3/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6816 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -3.87029	SlogP: 2.99172	Reactive groups: 0

Topological Properties
Globularity: 0.105261	Sterimol/B1: 2.40772	Sterimol/B2: 2.55782	Sterimol/B3: 5.56194
Sterimol/B4: 9.96587	Sterimol/L: 16.3881

Surface and Volume Properties
Accessible surface: 654	Positive charged surface: 472.67	Negative charged surface: 181.33	Volume: 350.875
Hydrophobic surface: 576.227	Hydrophilic surface: 77.773

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

MMs01149700
COMGENEX-ZINC04588401