MMsINC Database Search


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MMsINC code: MMs00403378

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O=C(NC1CCN(CC1)CC(=O)NC(C)(C)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.102 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -3.6094	SlogP: 2.10392	Reactive groups: 0

Topological Properties
Globularity: 0.0684243	Sterimol/B1: 2.13151	Sterimol/B2: 2.54655	Sterimol/B3: 6.07233
Sterimol/B4: 6.4109	Sterimol/L: 19.3484

Surface and Volume Properties
Accessible surface: 627.922	Positive charged surface: 448.373	Negative charged surface: 179.55	Volume: 344
Hydrophobic surface: 524.533	Hydrophilic surface: 103.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00403379
ASINEX-ZINC04910173