MMsINC Database Search


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MMsINC code: MMs00336210

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O1CCCC1CNCC(=O)Nc1ccccc1N1CCCCCC1

InChI:

InChI=1/C19H29N3O2/c23-19(15-20-14-16-8-7-13-24-16)21-17-9-3-4-10-18(17)22-11-5-1-2-6-12-22/h3-4,9-10,16,20H,1-2,5-8,11-15H2,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.473 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -2.93226	SlogP: 2.7741	Reactive groups: 0

Topological Properties
Globularity: 0.0629384	Sterimol/B1: 2.53646	Sterimol/B2: 3.74876	Sterimol/B3: 3.99387
Sterimol/B4: 9.49184	Sterimol/L: 17.0035

Surface and Volume Properties
Accessible surface: 632.279	Positive charged surface: 489.632	Negative charged surface: 142.647	Volume: 342.25
Hydrophobic surface: 562.093	Hydrophilic surface: 70.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.