MMsINC Database Search


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MMsINC code: MMs00060573

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CC(=O)NCCc1[nH]c2c(n1)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H21N3O2/c1-13-9-14(2)11-15(10-13)24-12-19(23)20-8-7-18-21-16-5-3-4-6-17(16)22-18/h3-6,9-11H,7-8,12H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9176 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.63656	SlogP: 2.91741	Reactive groups: 0

Topological Properties
Globularity: 0.016586	Sterimol/B1: 2.17106	Sterimol/B2: 2.91076	Sterimol/B3: 3.62441
Sterimol/B4: 7.2436	Sterimol/L: 20.9758

Surface and Volume Properties
Accessible surface: 639.572	Positive charged surface: 416.615	Negative charged surface: 222.957	Volume: 322.75
Hydrophobic surface: 537.009	Hydrophilic surface: 102.563

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.